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N-(6-Methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

An aromatic ether, C23H25N7O2S, 463.567 g/mol. Appears in 2 documented reactions.

verified record, Organic — aromatic ether, 2 documented reactions

Identifiers

Molecular formula
C₂₃H₂₅N₇O₂S
Molecular weight
463.567 g/mol
Exact mass
463.179044 g/mol
IUPAC name
N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-2-(4-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine
SMILES
COc1nc(Nc2ccc3c(n2)OC(c2nc(C)cs2)CN(C)C3)ccc1-n1cnc(C)c1
InChI
InChI=1S/C23H25N7O2S/c1-14-9-30(13-24-14)17-6-8-20(28-22(17)31-4)26-19-7-5-16-10-29(3)11-18(32-21(16)27-19)23-25-15(2)12-33-23/h5-9,12-13,18H,10-11H2,1-4H3,(H,26,27,28)
InChIKey
UTSDAHDBOWADDE-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
463.6 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
463.17904424 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
3.4calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
118 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
648calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
9calculated · reference compound database
logP
4.0533calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
90.22 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
10calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
5calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
126.7217 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.3043calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.4741calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
33
Total atoms, hydrogen included
58
Rings
5
Aromatic rings
4
Stereocentres
1
Formal charge
0

Functional groups

  • Ether

    An oxygen bridging two carbons.

  • Secondary aromatic amine

    A nitrogen bonded to an aromatic ring, one other carbon and one hydrogen.

  • Tertiary amine

    Nitrogen bonded to three carbons.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

  • Aromatic ring (five-membered)

    A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

2 documented reactions involve N-(6-Methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.

Buchwald–Hartwig amination

Buchwald–Hartwig amination · as a product

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Buchwald–Hartwig amination

Buchwald–Hartwig amination · as a product

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

All 2 buchwald–hartwig amination records

Other names for it

The systematic name on this record is N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-2-(4-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine.

The sources also call it SCHEMBL3702242, UTSDAHDBOWADDE-UHFFFAOYSA-N.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(R)-N-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methyl-2-phenyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

C25H26N6O2

(S)-N-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-2-phenyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

C26H27N5O2

(R)-4-Methyl-N-(5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-2-phenyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

C24H24N6O

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as N-(6-Methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,2-Dimethoxyethane

C₄H₁₀O₂, 90.122 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under N

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C23H25N7O2S in a calculation, with every element's contribution shown.

Molarity calculator

Grams of N-(6-Methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.