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

C20H20BrN5OS — CID 6571629

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

(6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6571629) has the molecular formula C20H20BrN5OS and a molecular weight of 458.39 g/mol. Its IUPAC name is (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6571629
• Molecular Formula: C20H20BrN5OS
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.06
• IUPAC Name: (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C20H20BrN5OS/c1-3-4-10-28-20-24-19-17(25-26-20)14-11-13(21)8-9-15(14)23-18(27-19)16-7-5-6-12(2)22-16/h5-9,11,18,23H,3-4,10H2,1-2H3/t18-/m0/s1
• InChIKey: IKLQEWRVGIOJMN-SFHVURJKSA-N
• XLogP: 5.40
• TPSA: 72.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.40
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 (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6571629) is (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

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

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

The InChIKey is IKLQEWRVGIOJMN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrN5OS/c1-3-4-10-28-20-24-19-17(25-26-20)14-11-13(21)8-9-15(14)23-18(27-19)16-7-5-6-12(2)22-16/h5-9,11,18,23H,3-4,10H2,1-2H3/t18-/m0/s1.

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

(6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 458.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-bromo-3-butylsulfanyl-6-(6-methyl-2-pyridinyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6571629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).