2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone

C26H28F3N3O3 — CID 42688684

About 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone

2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone (PubChem CID 42688684) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
• PubChem CID: 42688684
• Molecular Formula: C26H28F3N3O3
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.21
• IUPAC Name: 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
• SMILES: COc1ccc2c(c1)C(N1CCN(C(=O)CC3CCCC3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C26H28F3N3O3/c1-34-19-7-9-22-20(16-19)25(30-21-15-18(26(27,28)29)6-8-23(21)35-22)32-12-10-31(11-13-32)24(33)14-17-4-2-3-5-17/h6-9,15-17H,2-5,10-14H2,1H3
• InChIKey: OYDNIMBNCZAUOH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone (CID 42688684) is 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone is COc1ccc2c(c1)C(N1CCN(C(=O)CC3CCCC3)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

What is the InChIKey of 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone?

The InChIKey is OYDNIMBNCZAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-34-19-7-9-22-20(16-19)25(30-21-15-18(26(27,28)29)6-8-23(21)35-22)32-12-10-31(11-13-32)24(33)14-17-4-2-3-5-17/h6-9,15-17H,2-5,10-14H2,1H3.

What are the key properties of 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone?

2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 487.52 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42688684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).