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

C29H32N2O5 — CID 93124562

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

(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93124562) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• PubChem CID: 93124562
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccc(OC)cc1OC)C(=O)[C@H](C)O2)c1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-5-25(20-9-7-6-8-10-20)28(32)30-23-12-14-26-22(15-23)18-31(29(33)19(2)36-26)17-21-11-13-24(34-3)16-27(21)35-4/h6-16,19,25H,5,17-18H2,1-4H3,(H,30,32)/t19-,25+/m0/s1
• InChIKey: DUKDMWUKOMTIQD-UQBPGWFLSA-N
• XLogP: 5.15
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93124562) is (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

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

The canonical SMILES for (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccc(OC)cc1OC)C(=O)[C@H](C)O2)c1ccccc1.

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

The InChIKey is DUKDMWUKOMTIQD-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-5-25(20-9-7-6-8-10-20)28(32)30-23-12-14-26-22(15-23)18-31(29(33)19(2)36-26)17-21-11-13-24(34-3)16-27(21)35-4/h6-16,19,25H,5,17-18H2,1-4H3,(H,30,32)/t19-,25+/m0/s1.

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

(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 488.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93124562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).