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

C22H22BrClN4O3S — CID 98159376

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

(6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 98159376) has the molecular formula C22H22BrClN4O3S and a molecular weight of 537.87 g/mol. Its IUPAC name is (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 98159376
• Molecular Formula: C22H22BrClN4O3S
• Molecular Weight: 537.87 g/mol
• Exact Mass: 536.03
• IUPAC Name: (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C22H22BrClN4O3S/c1-4-5-8-32-22-26-21-18(27-28-22)14-11-13(23)6-7-16(14)25-20(31-21)12-9-15(24)19(30-3)17(10-12)29-2/h6-7,9-11,20,25H,4-5,8H2,1-3H3/t20-/m0/s1
• InChIKey: FJVMPTZCRIFWFD-FQEVSTJZSA-N
• XLogP: 6.37
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 98159376) is (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-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-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccc(Br)cc1-2.

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

The InChIKey is FJVMPTZCRIFWFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22BrClN4O3S/c1-4-5-8-32-22-26-21-18(27-28-22)14-11-13(23)6-7-16(14)25-20(31-21)12-9-15(24)19(30-3)17(10-12)29-2/h6-7,9-11,20,25H,4-5,8H2,1-3H3/t20-/m0/s1.

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

(6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 537.87 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 98159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).