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

C20H16F2N4O2S — CID 92869096

IUPAC1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(F)cc1-2
InChIInChI=1S/C20H16F2N4O2S/c1-3-29-20-23-18-17(24-25-20)15-10-14(22)8-9-16(15)26(11(2)27)19(28-18)12-4-6-13(21)7-5-12/h4-10,19H,3H2,1-2H3/t19-/m1/s1
InChIKeyUKBRTEWEEVOLHX-LJQANCHMSA-N
MW414.44 g/mol
LogP4.37
Rot. Bonds3

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

1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869096) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869096
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(F)cc1-2
InChIInChI=1S/C20H16F2N4O2S/c1-3-29-20-23-18-17(24-25-20)15-10-14(22)8-9-16(15)26(11(2)27)19(28-18)12-4-6-13(21)7-5-12/h4-10,19H,3H2,1-2H3/t19-/m1/s1
InChIKeyUKBRTEWEEVOLHX-LJQANCHMSA-N
XLogP4.37
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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)-3-ethylsulfanyl-10-fluoro-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869113
1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322962
1-[(6R)-6-(4-bromophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869132
1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869227
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92869071
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539
1-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6418741
4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868743
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869096) is 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(F)cc1-2.
What is the InChIKey of 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is UKBRTEWEEVOLHX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-3-29-20-23-18-17(24-25-20)15-10-14(22)8-9-16(15)26(11(2)27)19(28-18)12-4-6-13(21)7-5-12/h4-10,19H,3H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 414.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).