1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H28N4O4S — CID 92868716

About 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868716) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 92868716
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccc(C)cc1-2
• InChI: InChI=1S/C25H28N4O4S/c1-6-7-13-34-25-26-23-21(27-28-25)18-14-15(2)11-12-19(18)29(16(3)30)24(33-23)17-9-8-10-20(31-4)22(17)32-5/h8-12,14,24H,6-7,13H2,1-5H3/t24-/m1/s1
• InChIKey: BSPPLVFFSYYBDN-XMMPIXPASA-N
• XLogP: 5.20
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868716) is 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccc(C)cc1-2.

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

The InChIKey is BSPPLVFFSYYBDN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-6-7-13-34-25-26-23-21(27-28-25)18-14-15(2)11-12-19(18)29(16(3)30)24(33-23)17-9-8-10-20(31-4)22(17)32-5/h8-12,14,24H,6-7,13H2,1-5H3/t24-/m1/s1.

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

1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 480.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).