(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H22N4OS — CID 6408398

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

(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408398) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6408398
• Molecular Formula: C24H22N4OS
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.15
• IUPAC Name: (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)Nc1ccccc1-2
• InChI: InChI=1S/C24H22N4OS/c1-2-3-15-30-24-26-23-21(27-28-24)19-12-6-7-14-20(19)25-22(29-23)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,22,25H,2-3,15H2,1H3/t22-/m1/s1
• InChIKey: NPYFSEGPVPBOFA-JOCHJYFZSA-N
• XLogP: 6.09
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408398) is (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)Nc1ccccc1-2.

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

The InChIKey is NPYFSEGPVPBOFA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-2-3-15-30-24-26-23-21(27-28-24)19-12-6-7-14-20(19)25-22(29-23)18-13-8-10-16-9-4-5-11-17(16)18/h4-14,22,25H,2-3,15H2,1H3/t22-/m1/s1.

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

(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 414.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).