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

C32H35ClFN3O4 — CID 67178361

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

N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide (PubChem CID 67178361) has the molecular formula C32H35ClFN3O4 and a molecular weight of 580.10 g/mol. Its IUPAC name is N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide
• PubChem CID: 67178361
• Molecular Formula: C32H35ClFN3O4
• Molecular Weight: 580.10 g/mol
• Exact Mass: 579.23
• IUPAC Name: N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide
• SMILES: CC(=O)NCc1cccc(C2OC(CNC(=O)Cc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1
• InChI: InChI=1S/C32H35ClFN3O4/c1-20(38)35-17-21-8-7-10-23(14-21)30-25-16-24(33)12-13-27(25)37(19-32(2,3)4)31(40)28(41-30)18-36-29(39)15-22-9-5-6-11-26(22)34/h5-14,16,28,30H,15,17-19H2,1-4H3,(H,35,38)(H,36,39)
• InChIKey: JNTXXKGRBJCOFZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.10
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide (CID 67178361) is N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide.

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

The canonical SMILES for N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide is CC(=O)NCc1cccc(C2OC(CNC(=O)Cc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1.

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

The InChIKey is JNTXXKGRBJCOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN3O4/c1-20(38)35-17-21-8-7-10-23(14-21)30-25-16-24(33)12-13-27(25)37(19-32(2,3)4)31(40)28(41-30)18-36-29(39)15-22-9-5-6-11-26(22)34/h5-14,16,28,30H,15,17-19H2,1-4H3,(H,35,38)(H,36,39).

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

N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 580.10 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 67178361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).