(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide

C28H29ClN2O3 — CID 93121566

About (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide

(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93121566) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• PubChem CID: 93121566
• Molecular Formula: C28H29ClN2O3
• Molecular Weight: 477.00 g/mol
• Exact Mass: 476.19
• IUPAC Name: (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)[C@H](CC)c3ccccc3)cc2CN(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C28H29ClN2O3/c1-3-24(20-8-6-5-7-9-20)27(32)30-23-14-15-26-21(16-23)18-31(28(33)25(4-2)34-26)17-19-10-12-22(29)13-11-19/h5-16,24-25H,3-4,17-18H2,1-2H3,(H,30,32)/t24-,25-/m1/s1
• InChIKey: KSTJCUZXUFSFNX-JWQCQUIFSA-N
• XLogP: 6.17
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The IUPAC name of (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93121566) is (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

What is the SMILES notation for (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The canonical SMILES for (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@H]1Oc2ccc(NC(=O)[C@H](CC)c3ccccc3)cc2CN(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The InChIKey is KSTJCUZXUFSFNX-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-3-24(20-8-6-5-7-9-20)27(32)30-23-14-15-26-21(16-23)18-31(28(33)25(4-2)34-26)17-19-10-12-22(29)13-11-19/h5-16,24-25H,3-4,17-18H2,1-2H3,(H,30,32)/t24-,25-/m1/s1.

What are the key properties of (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 477.00 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93121566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).