(6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H24N4O4S — CID 26366965

About (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366965) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 26366965
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c3c(c1)OCO3)Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4O4S/c1-3-4-7-10-32-23-25-22-19(26-27-23)15-8-5-6-9-16(15)24-21(31-22)14-11-17(28-2)20-18(12-14)29-13-30-20/h5-6,8-9,11-12,21,24H,3-4,7,10,13H2,1-2H3/t21-/m1/s1
• InChIKey: JRYHFZUCVBUQQI-OAQYLSRUSA-N
• XLogP: 5.06
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26366965) is (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c3c(c1)OCO3)Nc1ccccc1-2.

What is the InChIKey of (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is JRYHFZUCVBUQQI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-4-7-10-32-23-25-22-19(26-27-23)15-8-5-6-9-16(15)24-21(31-22)14-11-17(28-2)20-18(12-14)29-13-30-20/h5-6,8-9,11-12,21,24H,3-4,7,10,13H2,1-2H3/t21-/m1/s1.

What are the key properties of (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 452.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).