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

C24H25FN4O2S — CID 92869196

IUPAC1-[(6R)-6-(3-fluorophenyl)-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)c1
InChIInChI=1S/C24H25FN4O2S/c1-14(2)10-11-32-24-26-22-21(27-28-24)19-12-15(3)8-9-20(19)29(16(4)30)23(31-22)17-6-5-7-18(25)13-17/h5-9,12-14,23H,10-11H2,1-4H3/t23-/m1/s1
InChIKeyCZXQSMPGFWPNEW-HSZRJFAPSA-N
MW452.56 g/mol
LogP5.57
Rot. Bonds5

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

1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869196) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(6R)-6-(3-fluorophenyl)-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-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869196
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[(6R)-6-(3-fluorophenyl)-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)c1
InChIInChI=1S/C24H25FN4O2S/c1-14(2)10-11-32-24-26-22-21(27-28-24)19-12-15(3)8-9-20(19)29(16(4)30)23(31-22)17-6-5-7-18(25)13-17/h5-9,12-14,23H,10-11H2,1-4H3/t23-/m1/s1
InChIKeyCZXQSMPGFWPNEW-HSZRJFAPSA-N
XLogP5.57
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-6-(3-fluorophenyl)-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-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46336641
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
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-[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-[(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)-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
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
1-[3-ethylsulfanyl-10-fluoro-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322893
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-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494504
1-[(6S)-3-ethylsulfanyl-10-fluoro-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869113

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3-fluorophenyl)-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-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869196) is 1-[(6R)-6-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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)c1.
What is the InChIKey of 1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is CZXQSMPGFWPNEW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-14(2)10-11-32-24-26-22-21(27-28-24)19-12-15(3)8-9-20(19)29(16(4)30)23(31-22)17-6-5-7-18(25)13-17/h5-9,12-14,23H,10-11H2,1-4H3/t23-/m1/s1.
What are the key properties of 1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-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 5.57, 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-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).