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

C25H21ClF2N2O3 — CID 93124313

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

2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93124313) has the molecular formula C25H21ClF2N2O3 and a molecular weight of 470.90 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 93124313
• Molecular Formula: C25H21ClF2N2O3
• Molecular Weight: 470.90 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(Cc2cc(F)cc(F)c2)C1=O
• InChI: InChI=1S/C25H21ClF2N2O3/c1-2-22-25(32)30(13-15-9-17(27)12-18(28)10-15)14-16-11-19(7-8-23(16)33-22)29-24(31)20-5-3-4-6-21(20)26/h3-12,22H,2,13-14H2,1H3,(H,29,31)/t22-/m1/s1
• InChIKey: JUDCEDQQHDPMNL-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 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93124313) is 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(Cc2cc(F)cc(F)c2)C1=O.

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

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

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

2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide 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 2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93124313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).