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

C25H32N2O5 — CID 93124502

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

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (PubChem CID 93124502) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
• PubChem CID: 93124502
• Molecular Formula: C25H32N2O5
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.23
• IUPAC Name: N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
• SMILES: COc1cccc(CN2Cc3cc(NC(=O)CC(C)(C)C)ccc3O[C@@H](C)C2=O)c1OC
• InChI: InChI=1S/C25H32N2O5/c1-16-24(29)27(14-17-8-7-9-21(30-5)23(17)31-6)15-18-12-19(10-11-20(18)32-16)26-22(28)13-25(2,3)4/h7-12,16H,13-15H2,1-6H3,(H,26,28)/t16-/m0/s1
• InChIKey: RBNDENHSCRALOP-INIZCTEOSA-N
• XLogP: 4.39
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (CID 93124502) is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is COc1cccc(CN2Cc3cc(NC(=O)CC(C)(C)C)ccc3O[C@@H](C)C2=O)c1OC.

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

The InChIKey is RBNDENHSCRALOP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16-24(29)27(14-17-8-7-9-21(30-5)23(17)31-6)15-18-12-19(10-11-20(18)32-16)26-22(28)13-25(2,3)4/h7-12,16H,13-15H2,1-6H3,(H,26,28)/t16-/m0/s1.

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

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 440.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93124502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).