1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H24N4O3S — CID 46322793

About 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322793) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 46322793
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)OC(c1ccco1)N(C(C)=O)c1c(C)cc(C)cc1-2
• InChI: InChI=1S/C22H24N4O3S/c1-5-6-10-30-22-23-20-18(24-25-22)16-12-13(2)11-14(3)19(16)26(15(4)27)21(29-20)17-8-7-9-28-17/h7-9,11-12,21H,5-6,10H2,1-4H3
• InChIKey: ADRGORUMMLNSIR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322793) is 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1ccco1)N(C(C)=O)c1c(C)cc(C)cc1-2.

What is the InChIKey of 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is ADRGORUMMLNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-5-6-10-30-22-23-20-18(24-25-22)16-12-13(2)11-14(3)19(16)26(15(4)27)21(29-20)17-8-7-9-28-17/h7-9,11-12,21H,5-6,10H2,1-4H3.

What are the key properties of 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 424.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butylsulfanyl-6-(furan-2-yl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).