N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide

C26H28BrN3O3 — CID 123443233

About N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide

N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide (PubChem CID 123443233) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide
• PubChem CID: 123443233
• Molecular Formula: C26H28BrN3O3
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide
• SMILES: CCC1CN=C(Cc2ccc(C)cc2)C=C1C(=O)NC1COc2ccc(Br)cc2N(C)C1=O
• InChI: InChI=1S/C26H28BrN3O3/c1-4-18-14-28-20(11-17-7-5-16(2)6-8-17)13-21(18)25(31)29-22-15-33-24-10-9-19(27)12-23(24)30(3)26(22)32/h5-10,12-13,18,22H,4,11,14-15H2,1-3H3,(H,29,31)
• InChIKey: PHJMLTYBCIRTFP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide (CID 123443233) is N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide.

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

The canonical SMILES for N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide is CCC1CN=C(Cc2ccc(C)cc2)C=C1C(=O)NC1COc2ccc(Br)cc2N(C)C1=O.

What is the InChIKey of N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide?

The InChIKey is PHJMLTYBCIRTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3/c1-4-18-14-28-20(11-17-7-5-16(2)6-8-17)13-21(18)25(31)29-22-15-33-24-10-9-19(27)12-23(24)30(3)26(22)32/h5-10,12-13,18,22H,4,11,14-15H2,1-3H3,(H,29,31).

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

N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide has a molecular weight of 510.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-3-ethyl-6-[(4-methylphenyl)methyl]-2,3-dihydropyridine-4-carboxamide is sourced from PubChem (CID 123443233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).