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

C27H25N3O5 — CID 93124525

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

4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93124525) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 93124525
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: COc1cccc(CN2Cc3cc(NC(=O)c4ccc(C#N)cc4)ccc3O[C@H](C)C2=O)c1OC
• InChI: InChI=1S/C27H25N3O5/c1-17-27(32)30(15-20-5-4-6-24(33-2)25(20)34-3)16-21-13-22(11-12-23(21)35-17)29-26(31)19-9-7-18(14-28)8-10-19/h4-13,17H,15-16H2,1-3H3,(H,29,31)/t17-/m1/s1
• InChIKey: ZWVBORRICKYJSO-QGZVFWFLSA-N
• XLogP: 4.14
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93124525) is 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1cccc(CN2Cc3cc(NC(=O)c4ccc(C#N)cc4)ccc3O[C@H](C)C2=O)c1OC.

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

The InChIKey is ZWVBORRICKYJSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17-27(32)30(15-20-5-4-6-24(33-2)25(20)34-3)16-21-13-22(11-12-23(21)35-17)29-26(31)19-9-7-18(14-28)8-10-19/h4-13,17H,15-16H2,1-3H3,(H,29,31)/t17-/m1/s1.

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

4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 471.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93124525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).