N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide

C24H28ClFN2O3 — CID 93124580

About N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide

N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (PubChem CID 93124580) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
• PubChem CID: 93124580
• Molecular Formula: C24H28ClFN2O3
• Molecular Weight: 446.95 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
• SMILES: CC[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2ccc(F)cc2Cl)C1=O
• InChI: InChI=1S/C24H28ClFN2O3/c1-5-20-23(30)28(13-15-6-7-17(26)11-19(15)25)14-16-10-18(8-9-21(16)31-20)27-22(29)12-24(2,3)4/h6-11,20H,5,12-14H2,1-4H3,(H,27,29)/t20-/m0/s1
• InChIKey: WJKYBILPJZVCEX-FQEVSTJZSA-N
• XLogP: 5.55
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (CID 93124580) is N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is CC[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2ccc(F)cc2Cl)C1=O.

What is the InChIKey of N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?

The InChIKey is WJKYBILPJZVCEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-5-20-23(30)28(13-15-6-7-17(26)11-19(15)25)14-16-10-18(8-9-21(16)31-20)27-22(29)12-24(2,3)4/h6-11,20H,5,12-14H2,1-4H3,(H,27,29)/t20-/m0/s1.

What are the key properties of N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?

N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 446.95 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93124580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).