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

C24H19Cl2FN2O3 — CID 93121318

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

3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121318) has the molecular formula C24H19Cl2FN2O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 93121318
• Molecular Formula: C24H19Cl2FN2O3
• Molecular Weight: 473.33 g/mol
• Exact Mass: 472.08
• IUPAC Name: 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2CN(Cc2ccccc2F)C1=O
• InChI: InChI=1S/C24H19Cl2FN2O3/c1-14-24(31)29(12-16-4-2-3-5-21(16)27)13-17-10-18(7-9-22(17)32-14)28-23(30)15-6-8-19(25)20(26)11-15/h2-11,14H,12-13H2,1H3,(H,28,30)/t14-/m1/s1
• InChIKey: XJIMLZGMVOZSBT-CQSZACIVSA-N
• XLogP: 5.69
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121318) is 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2CN(Cc2ccccc2F)C1=O.

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

The InChIKey is XJIMLZGMVOZSBT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O3/c1-14-24(31)29(12-16-4-2-3-5-21(16)27)13-17-10-18(7-9-22(17)32-14)28-23(30)15-6-8-19(25)20(26)11-15/h2-11,14H,12-13H2,1H3,(H,28,30)/t14-/m1/s1.

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

3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 473.33 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).