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

C24H24F2N4O2S — CID 92869202

IUPAC1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C24H24F2N4O2S/c1-13(2)10-11-33-24-27-22-21(28-29-24)17-12-14(3)8-9-19(17)30(15(4)31)23(32-22)16-6-5-7-18(25)20(16)26/h5-9,12-13,23H,10-11H2,1-4H3/t23-/m1/s1
InChIKeyMEJPATFIMCCONY-HSZRJFAPSA-N
MW470.55 g/mol
LogP5.71
Rot. Bonds5

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

1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869202) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869202
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C24H24F2N4O2S/c1-13(2)10-11-33-24-27-22-21(28-29-24)17-12-14(3)8-9-19(17)30(15(4)31)23(32-22)16-6-5-7-18(25)20(16)26/h5-9,12-13,23H,10-11H2,1-4H3/t23-/m1/s1
InChIKeyMEJPATFIMCCONY-HSZRJFAPSA-N
XLogP5.71
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322944
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
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-[(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
1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322947
1-[(6S)-10-methyl-3-(3-methylbutylsulfanyl)-6-(3-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869166
1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868841
1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92715672
1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868716
2-[(6S)-7-acetyl-3-butylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868725
1-[3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46323012
1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869338

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869202) is 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1cccc(F)c1F.
What is the InChIKey of 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is MEJPATFIMCCONY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-13(2)10-11-33-24-27-22-21(28-29-24)17-12-14(3)8-9-19(17)30(15(4)31)23(32-22)16-6-5-7-18(25)20(16)26/h5-9,12-13,23H,10-11H2,1-4H3/t23-/m1/s1.
What are the key properties of 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-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 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).