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

C23H24N4O2S — CID 6405872

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

(6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405872) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6405872
• Molecular Formula: C23H24N4O2S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.16
• IUPAC Name: (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCCCC)Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4O2S/c1-3-5-14-28-19-13-9-7-11-17(19)21-24-18-12-8-6-10-16(18)20-22(29-21)25-23(27-26-20)30-15-4-2/h4,6-13,21,24H,2-3,5,14-15H2,1H3/t21-/m1/s1
• InChIKey: HABPTJFAOQWHCA-OAQYLSRUSA-N
• XLogP: 5.50
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405872) is (6R)-6-(2-butoxyphenyl)-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-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCCCC)Nc1ccccc1-2.

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

The InChIKey is HABPTJFAOQWHCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-5-14-28-19-13-9-7-11-17(19)21-24-18-12-8-6-10-16(18)20-22(29-21)25-23(27-26-20)30-15-4-2/h4,6-13,21,24H,2-3,5,14-15H2,1H3/t21-/m1/s1.

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

(6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 420.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).