(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide

C31H25F2N3O4 — CID 68605850

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide (PubChem CID 68605850) has the molecular formula C31H25F2N3O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide
• PubChem CID: 68605850
• Molecular Formula: C31H25F2N3O4
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.18
• IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1cc(F)cc(F)c1)N[C@H](C(=O)N[C@H]1C(=O)Nc2ccccc2O[C@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25F2N3O4/c32-22-15-19(16-23(33)18-22)17-26(37)35-27(20-9-3-1-4-10-20)30(38)36-28-29(21-11-5-2-6-12-21)40-25-14-8-7-13-24(25)34-31(28)39/h1-16,18,27-29H,17H2,(H,34,39)(H,35,37)(H,36,38)/t27-,28+,29-/m0/s1
• InChIKey: CPKKDLMOCHPZEL-NHKHRBQYSA-N
• XLogP: 4.62
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide?

The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide (CID 68605850) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide is O=C(Cc1cc(F)cc(F)c1)N[C@H](C(=O)N[C@H]1C(=O)Nc2ccccc2O[C@H]1c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide?

The InChIKey is CPKKDLMOCHPZEL-NHKHRBQYSA-N. The full InChI is InChI=1S/C31H25F2N3O4/c32-22-15-19(16-23(33)18-22)17-26(37)35-27(20-9-3-1-4-10-20)30(38)36-28-29(21-11-5-2-6-12-21)40-25-14-8-7-13-24(25)34-31(28)39/h1-16,18,27-29H,17H2,(H,34,39)(H,35,37)(H,36,38)/t27-,28+,29-/m0/s1.

What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide?

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide has a molecular weight of 541.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 68605850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).