(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

C26H22F4N4O2 — CID 93006787

About (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 93006787) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• PubChem CID: 93006787
• Molecular Formula: C26H22F4N4O2
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.17
• IUPAC Name: (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CCN1C(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H22F4N4O2/c1-16-15-33(12-13-34(16)25(35)32-20-8-4-3-7-19(20)27)24-18-6-2-5-9-22(18)36-23-11-10-17(26(28,29)30)14-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,35)/t16-/m1/s1
• InChIKey: BQKJMTLFHOPKCA-MRXNPFEDSA-N
• XLogP: 6.27
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The IUPAC name of (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 93006787) is (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The canonical SMILES for (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is C[C@@H]1CN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CCN1C(=O)Nc1ccccc1F.

What is the InChIKey of (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

The InChIKey is BQKJMTLFHOPKCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-16-15-33(12-13-34(16)25(35)32-20-8-4-3-7-19(20)27)24-18-6-2-5-9-22(18)36-23-11-10-17(26(28,29)30)14-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,35)/t16-/m1/s1.

What are the key properties of (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?

(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 6.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 93006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).