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

C25H23FN2O4 — CID 42801646

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

2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 42801646) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 42801646
• Molecular Formula: C25H23FN2O4
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: COc1ccccc1CN1Cc2cc(NC(=O)c3ccccc3F)ccc2OC(C)C1=O
• InChI: InChI=1S/C25H23FN2O4/c1-16-25(30)28(14-17-7-3-6-10-22(17)31-2)15-18-13-19(11-12-23(18)32-16)27-24(29)20-8-4-5-9-21(20)26/h3-13,16H,14-15H2,1-2H3,(H,27,29)
• InChIKey: HNLCXCCMIOQQOT-UHFFFAOYSA-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-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?

The IUPAC name of 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 42801646) is 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1ccccc1CN1Cc2cc(NC(=O)c3ccccc3F)ccc2OC(C)C1=O.

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

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

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

2-fluoro-N-[4-[(2-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-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 42801646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).