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

C23H22F2N4O2S — CID 92868734

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

1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868734) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-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-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 92868734
• Molecular Formula: C23H22F2N4O2S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: 1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cccc(F)c1F)N(C(C)=O)c1ccc(C)cc1-2
• InChI: InChI=1S/C23H22F2N4O2S/c1-4-5-11-32-23-26-21-20(27-28-23)16-12-13(2)9-10-18(16)29(14(3)30)22(31-21)15-7-6-8-17(24)19(15)25/h6-10,12,22H,4-5,11H2,1-3H3/t22-/m1/s1
• InChIKey: CZHNRZPMVWDDHC-JOCHJYFZSA-N
• XLogP: 5.46
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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 1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-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-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868734) is 1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@H](c1cccc(F)c1F)N(C(C)=O)c1ccc(C)cc1-2.

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

The InChIKey is CZHNRZPMVWDDHC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-4-5-11-32-23-26-21-20(27-28-23)16-12-13(2)9-10-18(16)29(14(3)30)22(31-21)15-7-6-8-17(24)19(15)25/h6-10,12,22H,4-5,11H2,1-3H3/t22-/m1/s1.

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

1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 456.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-butylsulfanyl-6-(2,3-difluorophenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).