N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

C27H25F3N4O2 — CID 42689615

About N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 42689615) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• PubChem CID: 42689615
• Molecular Formula: C27H25F3N4O2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• SMILES: Cc1ccc2c(c1)C(N1CCN(C(=O)NCc3ccccc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C27H25F3N4O2/c1-18-7-9-23-21(15-18)25(32-22-16-20(27(28,29)30)8-10-24(22)36-23)33-11-13-34(14-12-33)26(35)31-17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)
• InChIKey: KBNPNMCYYIXSGL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The IUPAC name of N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 42689615) is N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The canonical SMILES for N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is Cc1ccc2c(c1)C(N1CCN(C(=O)NCc3ccccc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

What is the InChIKey of N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The InChIKey is KBNPNMCYYIXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-18-7-9-23-21(15-18)25(32-22-16-20(27(28,29)30)8-10-24(22)36-23)33-11-13-34(14-12-33)26(35)31-17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,31,35).

What are the key properties of N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42689615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).