5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide

C30H23BrN4O4 — CID 170037966

About 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide

5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 170037966) has the molecular formula C30H23BrN4O4 and a molecular weight of 583.44 g/mol. Its IUPAC name is 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide
• PubChem CID: 170037966
• Molecular Formula: C30H23BrN4O4
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.09
• IUPAC Name: 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide
• SMILES: Cc1c(Br)c(=O)c(C(=O)N[C@H]2COc3ccc(C#Cc4cccnc4)cc3N(C)C2=O)cn1-c1ccccc1
• InChI: InChI=1S/C30H23BrN4O4/c1-19-27(31)28(36)23(17-35(19)22-8-4-3-5-9-22)29(37)33-24-18-39-26-13-12-20(15-25(26)34(2)30(24)38)10-11-21-7-6-14-32-16-21/h3-9,12-17,24H,18H2,1-2H3,(H,33,37)/t24-/m0/s1
• InChIKey: QECGGCWLIJOHLM-DEOSSOPVSA-N
• XLogP: 3.86
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide?

The IUPAC name of 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide (CID 170037966) is 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide?

The canonical SMILES for 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide is Cc1c(Br)c(=O)c(C(=O)N[C@H]2COc3ccc(C#Cc4cccnc4)cc3N(C)C2=O)cn1-c1ccccc1.

What is the InChIKey of 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide?

The InChIKey is QECGGCWLIJOHLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H23BrN4O4/c1-19-27(31)28(36)23(17-35(19)22-8-4-3-5-9-22)29(37)33-24-18-39-26-13-12-20(15-25(26)34(2)30(24)38)10-11-21-7-6-14-32-16-21/h3-9,12-17,24H,18H2,1-2H3,(H,33,37)/t24-/m0/s1.

What are the key properties of 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide?

5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 583.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 170037966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).