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

C24H25FN4O2S — CID 92869006

IUPAC1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H25FN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)19-10-14(3)9-15(4)21(19)29(16(5)30)23(31-22)17-7-6-8-18(25)11-17/h6-11,13,23H,12H2,1-5H3/t23-/m1/s1
InChIKeyUKIPMPFZXHBIFD-HSZRJFAPSA-N
MW452.56 g/mol
LogP5.49
Rot. Bonds4

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

1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869006) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869006
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H25FN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)19-10-14(3)9-15(4)21(19)29(16(5)30)23(31-22)17-7-6-8-18(25)11-17/h6-11,13,23H,12H2,1-5H3/t23-/m1/s1
InChIKeyUKIPMPFZXHBIFD-HSZRJFAPSA-N
XLogP5.49
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869017
1-[(6S)-6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869015
1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868992
1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869020
1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322767
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
1-[6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322773
1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869196
1-[6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322635
1-[(6S)-6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868598
1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322816
1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46336641

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869006) is 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is UKIPMPFZXHBIFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)19-10-14(3)9-15(4)21(19)29(16(5)30)23(31-22)17-7-6-8-18(25)11-17/h6-11,13,23H,12H2,1-5H3/t23-/m1/s1.
What are the key properties of 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).