(6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H20BrF3N4O2S — CID 98159375

About (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 98159375) has the molecular formula C25H20BrF3N4O2S and a molecular weight of 577.43 g/mol. Its IUPAC name is (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 98159375
• Molecular Formula: C25H20BrF3N4O2S
• Molecular Weight: 577.43 g/mol
• Exact Mass: 576.04
• IUPAC Name: (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C25H20BrF3N4O2S/c1-2-3-11-36-24-31-23-21(32-33-24)17-13-16(26)7-8-18(17)30-22(35-23)20-10-9-19(34-20)14-5-4-6-15(12-14)25(27,28)29/h4-10,12-13,22,30H,2-3,11H2,1H3/t22-/m1/s1
• InChIKey: OCWFRIDTILAZEM-JOCHJYFZSA-N
• XLogP: 7.98
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 98159375) is (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)Nc1ccc(Br)cc1-2.

What is the InChIKey of (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is OCWFRIDTILAZEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20BrF3N4O2S/c1-2-3-11-36-24-31-23-21(32-33-24)17-13-16(26)7-8-18(17)30-22(35-23)20-10-9-19(34-20)14-5-4-6-15(12-14)25(27,28)29/h4-10,12-13,22,30H,2-3,11H2,1H3/t22-/m1/s1.

What are the key properties of (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 577.43 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 98159375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).