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

C20H15ClF2N4O2S — CID 46322962

IUPAC1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cc(F)ccc1F)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H15ClF2N4O2S/c1-3-30-20-24-18-17(25-26-20)14-8-11(21)4-7-16(14)27(10(2)28)19(29-18)13-9-12(22)5-6-15(13)23/h4-9,19H,3H2,1-2H3
InChIKeyMYKGLYPXXYLYET-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.03
Rot. Bonds3

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

1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322962) has the molecular formula C20H15ClF2N4O2S and a molecular weight of 448.88 g/mol. Its IUPAC name is 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322962
Molecular FormulaC20H15ClF2N4O2S
Molecular Weight448.88 g/mol
Exact Mass448.06
IUPAC Name1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cc(F)ccc1F)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H15ClF2N4O2S/c1-3-30-20-24-18-17(25-26-20)14-8-11(21)4-7-16(14)27(10(2)28)19(29-18)13-9-12(22)5-6-15(13)23/h4-9,19H,3H2,1-2H3
InChIKeyMYKGLYPXXYLYET-UHFFFAOYSA-N
XLogP5.03
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[3-ethylsulfanyl-10-fluoro-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322893
1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402366
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-[10-fluoro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322904
1-[6-(2-chlorophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322899
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
1-[10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322969
1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869218
1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869316

Frequently Asked Questions

What is the IUPAC name of 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 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) is 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1cc(F)ccc1F)N(C(C)=O)c1ccc(Cl)cc1-2.
What is the InChIKey of 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is MYKGLYPXXYLYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2S/c1-3-30-20-24-18-17(25-26-20)14-8-11(21)4-7-16(14)27(10(2)28)19(29-18)13-9-12(22)5-6-15(13)23/h4-9,19H,3H2,1-2H3.
What are the key properties of 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 448.88 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).