(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H23BrN4O2S — CID 6405964

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

(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405964) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6405964
• Molecular Formula: C22H23BrN4O2S
• Molecular Weight: 487.42 g/mol
• Exact Mass: 486.07
• IUPAC Name: (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2
• InChI: InChI=1S/C22H23BrN4O2S/c1-3-4-7-12-30-22-25-21-19(26-27-22)15-8-5-6-9-17(15)24-20(29-21)16-13-14(23)10-11-18(16)28-2/h5-6,8-11,13,20,24H,3-4,7,12H2,1-2H3/t20-/m0/s1
• InChIKey: UFTGIQVORLSBAN-FQEVSTJZSA-N
• XLogP: 6.10
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.42
LogP ≤ 5	6.10
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)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405964) is (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2.

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

The InChIKey is UFTGIQVORLSBAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c1-3-4-7-12-30-22-25-21-19(26-27-22)15-8-5-6-9-17(15)24-20(29-21)16-13-14(23)10-11-18(16)28-2/h5-6,8-11,13,20,24H,3-4,7,12H2,1-2H3/t20-/m0/s1.

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

(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 487.42 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).