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

C30H32ClFN2O4 — CID 69070884

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 69070884) has the molecular formula C30H32ClFN2O4 and a molecular weight of 539.05 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 69070884
• Molecular Formula: C30H32ClFN2O4
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CO)c2)c2cc(Cl)ccc21
• InChI: InChI=1S/C30H32ClFN2O4/c1-30(2,3)18-34-25-12-11-22(31)14-23(25)28(20-9-6-7-19(13-20)17-35)38-26(29(34)37)15-27(36)33-16-21-8-4-5-10-24(21)32/h4-14,26,28,35H,15-18H2,1-3H3,(H,33,36)
• InChIKey: RWGNUTGZMJLZEM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 69070884) is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CO)c2)c2cc(Cl)ccc21.

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

The InChIKey is RWGNUTGZMJLZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O4/c1-30(2,3)18-34-25-12-11-22(31)14-23(25)28(20-9-6-7-19(13-20)17-35)38-26(29(34)37)15-27(36)33-16-21-8-4-5-10-24(21)32/h4-14,26,28,35H,15-18H2,1-3H3,(H,33,36).

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 539.05 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 69070884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).