(6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H19BrN4O3S — CID 6408745

About (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408745) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6408745
• Molecular Formula: C21H19BrN4O3S
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.04
• IUPAC Name: (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2
• InChI: InChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20-17(25-26-21)13-7-5-6-8-15(13)23-19(29-20)14-10-12(22)11-16(27-2)18(14)28-3/h4-8,10-11,19,23H,1,9H2,2-3H3/t19-/m1/s1
• InChIKey: WATNPTYPZSWJGT-LJQANCHMSA-N
• XLogP: 5.10
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408745) is (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2.

What is the InChIKey of (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is WATNPTYPZSWJGT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20-17(25-26-21)13-7-5-6-8-15(13)23-19(29-20)14-10-12(22)11-16(27-2)18(14)28-3/h4-8,10-11,19,23H,1,9H2,2-3H3/t19-/m1/s1.

What are the key properties of (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 487.38 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).