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

C29H32N2O5 — CID 42804233

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

N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 42804233) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• PubChem CID: 42804233
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)C(C)O2)c1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-5-24(20-10-7-6-8-11-20)28(32)30-23-14-15-25-22(16-23)18-31(29(33)19(2)36-25)17-21-12-9-13-26(34-3)27(21)35-4/h6-16,19,24H,5,17-18H2,1-4H3,(H,30,32)
• InChIKey: TUSWAUSWFRJUSK-UHFFFAOYSA-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 N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The IUPAC name of N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 42804233) is N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

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

The canonical SMILES for N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)C(=O)C(C)O2)c1ccccc1.

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

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

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

N-[4-[(2,3-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 N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 42804233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).