1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C22H22N4O2S — CID 92868785

IUPAC1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(C)cc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1C
InChIInChI=1S/C22H22N4O2S/c1-5-18(27)26-17-11-10-13(2)12-16(17)19-20(23-22(29-4)25-24-19)28-21(26)15-9-7-6-8-14(15)3/h6-12,21H,5H2,1-4H3/t21-/m1/s1
InChIKeyJZNOLOFMRYMIIL-OAQYLSRUSA-N
MW406.51 g/mol
LogP4.71
Rot. Bonds3

About 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868785) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID92868785
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(C)cc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1C
InChIInChI=1S/C22H22N4O2S/c1-5-18(27)26-17-11-10-13(2)12-16(17)19-20(23-22(29-4)25-24-19)28-21(26)15-9-7-6-8-14(15)3/h6-12,21H,5H2,1-4H3/t21-/m1/s1
InChIKeyJZNOLOFMRYMIIL-OAQYLSRUSA-N
XLogP4.71
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one with MolForge

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Related Compounds

1-[10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322969
1-[10-chloro-6-(2,4-dimethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 46322979
1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869269
1-[(6R)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869268
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6406576
1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6418383
1-[(6R)-6-(4-fluorophenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868793
1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416283
1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6403614
1-[(6R)-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402207
1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869160

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868785) is 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccc(C)cc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1C.
What is the InChIKey of 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is JZNOLOFMRYMIIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-5-18(27)26-17-11-10-13(2)12-16(17)19-20(23-22(29-4)25-24-19)28-21(26)15-9-7-6-8-14(15)3/h6-12,21H,5H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 406.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-10-methyl-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).