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

C28H25F4N3O3 — CID 42688742

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

2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 42688742) has the molecular formula C28H25F4N3O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 42688742
• Molecular Formula: C28H25F4N3O3
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
• SMILES: COc1ccc2c(c1)C(N1CCCN(C(=O)Cc3ccc(F)cc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C28H25F4N3O3/c1-37-21-8-10-24-22(17-21)27(33-23-16-19(28(30,31)32)5-9-25(23)38-24)35-12-2-11-34(13-14-35)26(36)15-18-3-6-20(29)7-4-18/h3-10,16-17H,2,11-15H2,1H3
• InChIKey: KDDJCLBSWLGDEE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone (CID 42688742) is 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone.

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

The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone is COc1ccc2c(c1)C(N1CCCN(C(=O)Cc3ccc(F)cc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

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

The InChIKey is KDDJCLBSWLGDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O3/c1-37-21-8-10-24-22(17-21)27(33-23-16-19(28(30,31)32)5-9-25(23)38-24)35-12-2-11-34(13-14-35)26(36)15-18-3-6-20(29)7-4-18/h3-10,16-17H,2,11-15H2,1H3.

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

2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 527.52 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42688742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).