2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide

C32H42ClN3O4 — CID 67177664

About 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide

2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 67177664) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide
• PubChem CID: 67177664
• Molecular Formula: C32H42ClN3O4
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide
• SMILES: CC(=O)NCc1cccc(C2OC(CC(=O)NCC3CCCCC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1
• InChI: InChI=1S/C32H42ClN3O4/c1-21(37)34-19-23-11-8-12-24(15-23)30-26-16-25(33)13-14-27(26)36(20-32(2,3)4)31(39)28(40-30)17-29(38)35-18-22-9-6-5-7-10-22/h8,11-16,22,28,30H,5-7,9-10,17-20H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: ANFCIZPGVXRDFC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide?

The IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide (CID 67177664) is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide.

What is the SMILES notation for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide?

The canonical SMILES for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide is CC(=O)NCc1cccc(C2OC(CC(=O)NCC3CCCCC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1.

What is the InChIKey of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide?

The InChIKey is ANFCIZPGVXRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O4/c1-21(37)34-19-23-11-8-12-24(15-23)30-26-16-25(33)13-14-27(26)36(20-32(2,3)4)31(39)28(40-30)17-29(38)35-18-22-9-6-5-7-10-22/h8,11-16,22,28,30H,5-7,9-10,17-20H2,1-4H3,(H,34,37)(H,35,38).

What are the key properties of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide?

2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 568.16 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 67177664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).