N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide

C26H25ClN2O4 — CID 93121556

About N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide

N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide (PubChem CID 93121556) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
• PubChem CID: 93121556
• Molecular Formula: C26H25ClN2O4
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.15
• IUPAC Name: N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)c3ccccc3OC)cc2CN(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H25ClN2O4/c1-3-22-26(31)29(15-17-8-10-19(27)11-9-17)16-18-14-20(12-13-23(18)33-22)28-25(30)21-6-4-5-7-24(21)32-2/h4-14,22H,3,15-16H2,1-2H3,(H,28,30)/t22-/m1/s1
• InChIKey: RVIXGCFSHNKNLY-JOCHJYFZSA-N
• XLogP: 5.30
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide?

The IUPAC name of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide (CID 93121556) is N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide?

The canonical SMILES for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccccc3OC)cc2CN(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide?

The InChIKey is RVIXGCFSHNKNLY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-3-22-26(31)29(15-17-8-10-19(27)11-9-17)16-18-14-20(12-13-23(18)33-22)28-25(30)21-6-4-5-7-24(21)32-2/h4-14,22H,3,15-16H2,1-2H3,(H,28,30)/t22-/m1/s1.

What are the key properties of N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide?

N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide has a molecular weight of 464.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide is sourced from PubChem (CID 93121556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).