1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C27H32N4O2S — CID 92868865

About 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868865) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 92868865
• Molecular Formula: C27H32N4O2S
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.22
• IUPAC Name: 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H32N4O2S/c1-8-22(32)31-24-19(7)11-16(4)12-21(24)23-25(28-27(30-29-23)34-14-15(2)3)33-26(31)20-10-9-17(5)18(6)13-20/h9-13,15,26H,8,14H2,1-7H3/t26-/m1/s1
• InChIKey: UWVZTTOXTHUWME-AREMUKBSSA-N
• XLogP: 6.35
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868865) is 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C)c(C)c1.

What is the InChIKey of 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is UWVZTTOXTHUWME-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-8-22(32)31-24-19(7)11-16(4)12-21(24)23-25(28-27(30-29-23)34-14-15(2)3)33-26(31)20-10-9-17(5)18(6)13-20/h9-13,15,26H,8,14H2,1-7H3/t26-/m1/s1.

What are the key properties of 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 476.65 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).