(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C26H21F4N3O2 — CID 42688340

About (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 42688340) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• PubChem CID: 42688340
• Molecular Formula: C26H21F4N3O2
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
• SMILES: CC1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H21F4N3O2/c1-16-15-32(12-13-33(16)25(34)17-6-9-19(27)10-7-17)24-20-4-2-3-5-22(20)35-23-14-18(26(28,29)30)8-11-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3
• InChIKey: HMFYEQOSWWZOCA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 42688340) is (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is CC1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1ccc(F)cc1.

What is the InChIKey of (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

The InChIKey is HMFYEQOSWWZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c1-16-15-32(12-13-33(16)25(34)17-6-9-19(27)10-7-17)24-20-4-2-3-5-22(20)35-23-14-18(26(28,29)30)8-11-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3.

What are the key properties of (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?

(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 483.47 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).