N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide

C29H27ClN4O3 — CID 156738080

About N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide

N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide (PubChem CID 156738080) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide
• PubChem CID: 156738080
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2cc(Oc3ccccc3)ccn2)CCC2=CC=C(c3ccc(Cl)nc3)CC21C
• InChI: InChI=1S/C29H27ClN4O3/c1-29-17-19(20-9-13-26(30)32-18-20)8-10-21(29)11-12-24(28(36)34(29)2)33-27(35)25-16-23(14-15-31-25)37-22-6-4-3-5-7-22/h3-10,13-16,18,24H,11-12,17H2,1-2H3,(H,33,35)
• InChIKey: OTSGSMACGKNHJH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The IUPAC name of N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide (CID 156738080) is N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The canonical SMILES for N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide is CN1C(=O)C(NC(=O)c2cc(Oc3ccccc3)ccn2)CCC2=CC=C(c3ccc(Cl)nc3)CC21C.

What is the InChIKey of N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The InChIKey is OTSGSMACGKNHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-29-17-19(20-9-13-26(30)32-18-20)8-10-21(29)11-12-24(28(36)34(29)2)33-27(35)25-16-23(14-15-31-25)37-22-6-4-3-5-7-22/h3-10,13-16,18,24H,11-12,17H2,1-2H3,(H,33,35).

What are the key properties of N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(6-chloro-3-pyridinyl)-1,9a-dimethyl-2-oxo-3,4,5,9-tetrahydro-1-benzazepin-3-yl]-4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 156738080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).