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

C25H20ClF3N2O3 — CID 42801510

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

4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 42801510) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
• PubChem CID: 42801510
• Molecular Formula: C25H20ClF3N2O3
• Molecular Weight: 488.89 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
• SMILES: CC1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C25H20ClF3N2O3/c1-15-24(33)31(13-16-3-2-4-19(11-16)25(27,28)29)14-18-12-21(9-10-22(18)34-15)30-23(32)17-5-7-20(26)8-6-17/h2-12,15H,13-14H2,1H3,(H,30,32)
• InChIKey: PZQFMGKZIVJWOG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.89
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide (CID 42801510) is 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide is CC1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is PZQFMGKZIVJWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3/c1-15-24(33)31(13-16-3-2-4-19(11-16)25(27,28)29)14-18-12-21(9-10-22(18)34-15)30-23(32)17-5-7-20(26)8-6-17/h2-12,15H,13-14H2,1H3,(H,30,32).

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

4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 488.89 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 42801510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).