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

C25H23FN2O4 — CID 93124194

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

2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93124194) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 93124194
• Molecular Formula: C25H23FN2O4
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: COc1cccc(CN2Cc3cc(NC(=O)c4ccccc4F)ccc3O[C@@H](C)C2=O)c1
• InChI: InChI=1S/C25H23FN2O4/c1-16-25(30)28(14-17-6-5-7-20(12-17)31-2)15-18-13-19(10-11-23(18)32-16)27-24(29)21-8-3-4-9-22(21)26/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m0/s1
• InChIKey: PXHFMJUHKFAMIL-INIZCTEOSA-N
• XLogP: 4.40
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93124194) is 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1cccc(CN2Cc3cc(NC(=O)c4ccccc4F)ccc3O[C@@H](C)C2=O)c1.

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

The InChIKey is PXHFMJUHKFAMIL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-16-25(30)28(14-17-6-5-7-20(12-17)31-2)15-18-13-19(10-11-23(18)32-16)27-24(29)21-8-3-4-9-22(21)26/h3-13,16H,14-15H2,1-2H3,(H,27,29)/t16-/m0/s1.

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

2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 434.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93124194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).