[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C28H23F6N3O3 — CID 42688747

About [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42688747) has the molecular formula C28H23F6N3O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 42688747
• Molecular Formula: C28H23F6N3O3
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.16
• IUPAC Name: [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc2c(c1)C(N1CCCN(C(=O)c3ccccc3C(F)(F)F)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C28H23F6N3O3/c1-39-18-8-10-23-20(16-18)25(35-22-15-17(27(29,30)31)7-9-24(22)40-23)36-11-4-12-37(14-13-36)26(38)19-5-2-3-6-21(19)28(32,33)34/h2-3,5-10,15-16H,4,11-14H2,1H3
• InChIKey: ZDFIKEDHJKMVRT-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42688747) is [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccc2c(c1)C(N1CCCN(C(=O)c3ccccc3C(F)(F)F)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

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

The InChIKey is ZDFIKEDHJKMVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O3/c1-39-18-8-10-23-20(16-18)25(35-22-15-17(27(29,30)31)7-9-24(22)40-23)36-11-4-12-37(14-13-36)26(38)19-5-2-3-6-21(19)28(32,33)34/h2-3,5-10,15-16H,4,11-14H2,1H3.

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

[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 563.50 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42688747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).