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

C23H21BrN6OS — CID 41140706

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

(6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41140706) has the molecular formula C23H21BrN6OS and a molecular weight of 509.43 g/mol. Its IUPAC name is (6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 41140706
• Molecular Formula: C23H21BrN6OS
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.07
• IUPAC Name: (6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cn[nH]c1-c1ccccc1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C23H21BrN6OS/c1-2-3-11-32-23-27-22-20(29-30-23)16-12-15(24)9-10-18(16)26-21(31-22)17-13-25-28-19(17)14-7-5-4-6-8-14/h4-10,12-13,21,26H,2-3,11H2,1H3,(H,25,28)/t21-/m1/s1
• InChIKey: AYCRNZWSGYVNAS-OAQYLSRUSA-N
• XLogP: 6.09
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41140706) is (6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1cn[nH]c1-c1ccccc1)Nc1ccc(Br)cc1-2.

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

The InChIKey is AYCRNZWSGYVNAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21BrN6OS/c1-2-3-11-32-23-27-22-20(29-30-23)16-12-15(24)9-10-18(16)26-21(31-22)17-13-25-28-19(17)14-7-5-4-6-8-14/h4-10,12-13,21,26H,2-3,11H2,1H3,(H,25,28)/t21-/m1/s1.

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

(6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 509.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-3-butylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41140706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).