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

C26H25ClN2O4 — CID 93121632

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

N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide (PubChem CID 93121632) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
• PubChem CID: 93121632
• Molecular Formula: C26H25ClN2O4
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.15
• IUPAC Name: N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)COc3ccccc3)cc2CN(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C26H25ClN2O4/c1-2-23-26(31)29(15-18-8-6-7-11-22(18)27)16-19-14-20(12-13-24(19)33-23)28-25(30)17-32-21-9-4-3-5-10-21/h3-14,23H,2,15-17H2,1H3,(H,28,30)/t23-/m1/s1
• InChIKey: FBADBWQSSKEWNY-HSZRJFAPSA-N
• XLogP: 5.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide (CID 93121632) is N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide is CC[C@H]1Oc2ccc(NC(=O)COc3ccccc3)cc2CN(Cc2ccccc2Cl)C1=O.

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

The InChIKey is FBADBWQSSKEWNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-2-23-26(31)29(15-18-8-6-7-11-22(18)27)16-19-14-20(12-13-24(19)33-23)28-25(30)17-32-21-9-4-3-5-10-21/h3-14,23H,2,15-17H2,1H3,(H,28,30)/t23-/m1/s1.

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

N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide has a molecular weight of 464.95 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide is sourced from PubChem (CID 93121632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).