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

C29H32N2O4 — CID 93121417

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

(2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93121417) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• PubChem CID: 93121417
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2c(c1)CN(CCc1ccccc1OC)C(=O)[C@H](C)O2)c1ccccc1
• InChI: InChI=1S/C29H32N2O4/c1-4-25(21-10-6-5-7-11-21)28(32)30-24-14-15-27-23(18-24)19-31(29(33)20(2)35-27)17-16-22-12-8-9-13-26(22)34-3/h5-15,18,20,25H,4,16-17,19H2,1-3H3,(H,30,32)/t20-,25+/m0/s1
• InChIKey: RUUKXCBCGVIWQC-NBGIEHNGSA-N
• XLogP: 5.18
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93121417) is (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

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

The canonical SMILES for (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)CN(CCc1ccccc1OC)C(=O)[C@H](C)O2)c1ccccc1.

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

The InChIKey is RUUKXCBCGVIWQC-NBGIEHNGSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-25(21-10-6-5-7-11-21)28(32)30-24-14-15-27-23(18-24)19-31(29(33)20(2)35-27)17-16-22-12-8-9-13-26(22)34-3/h5-15,18,20,25H,4,16-17,19H2,1-3H3,(H,30,32)/t20-,25+/m0/s1.

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

(2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 472.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93121417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).