(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H18BrFN4OS — CID 6406419

About (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406419) has the molecular formula C20H18BrFN4OS and a molecular weight of 461.36 g/mol. Its IUPAC name is (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6406419
• Molecular Formula: C20H18BrFN4OS
• Molecular Weight: 461.36 g/mol
• Exact Mass: 460.04
• IUPAC Name: (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C20H18BrFN4OS/c1-2-3-9-28-20-24-19-17(25-26-20)15-11-13(21)7-8-16(15)23-18(27-19)12-5-4-6-14(22)10-12/h4-8,10-11,18,23H,2-3,9H2,1H3/t18-/m0/s1
• InChIKey: GVTBUQRMHYHHDM-SFHVURJKSA-N
• XLogP: 5.84
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.36
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406419) is (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)Nc1ccc(Br)cc1-2.

What is the InChIKey of (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is GVTBUQRMHYHHDM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18BrFN4OS/c1-2-3-9-28-20-24-19-17(25-26-20)15-11-13(21)7-8-16(15)23-18(27-19)12-5-4-6-14(22)10-12/h4-8,10-11,18,23H,2-3,9H2,1H3/t18-/m0/s1.

What are the key properties of (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 461.36 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).