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

C24H24F2N4O2S — CID 92869015

IUPAC1-[(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
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C24H24F2N4O2S/c1-12(2)11-33-24-27-22-20(28-29-24)18-9-13(3)8-14(4)21(18)30(15(5)31)23(32-22)17-10-16(25)6-7-19(17)26/h6-10,12,23H,11H2,1-5H3/t23-/m0/s1
InChIKeyZTYUMYSVIHKFMC-QHCPKHFHSA-N
MW470.55 g/mol
LogP5.63
Rot. Bonds4

About 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

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 (PubChem CID 92869015) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92869015
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[(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
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C24H24F2N4O2S/c1-12(2)11-33-24-27-22-20(28-29-24)18-9-13(3)8-14(4)21(18)30(15(5)31)23(32-22)17-10-16(25)6-7-19(17)26/h6-10,12,23H,11H2,1-5H3/t23-/m0/s1
InChIKeyZTYUMYSVIHKFMC-QHCPKHFHSA-N
XLogP5.63
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is ZTYUMYSVIHKFMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-12(2)11-33-24-27-22-20(28-29-24)18-9-13(3)8-14(4)21(18)30(15(5)31)23(32-22)17-10-16(25)6-7-19(17)26/h6-10,12,23H,11H2,1-5H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.55 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92869015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).