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

C25H21ClF2N2O3 — CID 93124571

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

N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide (PubChem CID 93124571) has the molecular formula C25H21ClF2N2O3 and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
• PubChem CID: 93124571
• Molecular Formula: C25H21ClF2N2O3
• Molecular Weight: 470.90 g/mol
• Exact Mass: 470.12
• IUPAC Name: N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(Cc2ccc(F)cc2Cl)C1=O
• InChI: InChI=1S/C25H21ClF2N2O3/c1-2-22-25(32)30(13-16-5-8-19(28)12-21(16)26)14-17-11-20(9-10-23(17)33-22)29-24(31)15-3-6-18(27)7-4-15/h3-12,22H,2,13-14H2,1H3,(H,29,31)/t22-/m1/s1
• InChIKey: ZVRNZHSNAKTTOC-JOCHJYFZSA-N
• XLogP: 5.57
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.90
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide (CID 93124571) is N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(Cc2ccc(F)cc2Cl)C1=O.

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

The InChIKey is ZVRNZHSNAKTTOC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3/c1-2-22-25(32)30(13-16-5-8-19(28)12-21(16)26)14-17-11-20(9-10-23(17)33-22)29-24(31)15-3-6-18(27)7-4-15/h3-12,22H,2,13-14H2,1H3,(H,29,31)/t22-/m1/s1.

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

N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide has a molecular weight of 470.90 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide is sourced from PubChem (CID 93124571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).