6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine

C26H23F4N3O4S — CID 42876022

About 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine

6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine (PubChem CID 42876022) has the molecular formula C26H23F4N3O4S and a molecular weight of 549.55 g/mol. Its IUPAC name is 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

• Compound Name: 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
• PubChem CID: 42876022
• Molecular Formula: C26H23F4N3O4S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.13
• IUPAC Name: 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
• SMILES: COc1ccc2c(c1)C(N1CCCN(S(=O)(=O)c3cccc(F)c3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C26H23F4N3O4S/c1-36-19-7-9-23-21(16-19)25(31-22-14-17(26(28,29)30)6-8-24(22)37-23)32-10-3-11-33(13-12-32)38(34,35)20-5-2-4-18(27)15-20/h2,4-9,14-16H,3,10-13H2,1H3
• InChIKey: FBZHDUAHSPLYED-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine (CID 42876022) is 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

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

The canonical SMILES for 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine is COc1ccc2c(c1)C(N1CCCN(S(=O)(=O)c3cccc(F)c3)CC1)=Nc1cc(C(F)(F)F)ccc1O2.

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

The InChIKey is FBZHDUAHSPLYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O4S/c1-36-19-7-9-23-21(16-19)25(31-22-14-17(26(28,29)30)6-8-24(22)37-23)32-10-3-11-33(13-12-32)38(34,35)20-5-2-4-18(27)15-20/h2,4-9,14-16H,3,10-13H2,1H3.

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

6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine has a molecular weight of 549.55 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42876022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).