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

C27H28N2O5 — CID 93121347

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

4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121347) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 93121347
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: COc1ccc(CCN2Cc3cc(NC(=O)c4ccc(OC)cc4)ccc3O[C@@H](C)C2=O)cc1
• InChI: InChI=1S/C27H28N2O5/c1-18-27(31)29(15-14-19-4-9-23(32-2)10-5-19)17-21-16-22(8-13-25(21)34-18)28-26(30)20-6-11-24(33-3)12-7-20/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,30)/t18-/m0/s1
• InChIKey: ZKTXWPYEKMMBLB-SFHVURJKSA-N
• XLogP: 4.31
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121347) is 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1ccc(CCN2Cc3cc(NC(=O)c4ccc(OC)cc4)ccc3O[C@@H](C)C2=O)cc1.

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

The InChIKey is ZKTXWPYEKMMBLB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-27(31)29(15-14-19-4-9-23(32-2)10-5-19)17-21-16-22(8-13-25(21)34-18)28-26(30)20-6-11-24(33-3)12-7-20/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,30)/t18-/m0/s1.

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

4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).