12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C26H22F3N7O3 — CID 171560003

IUPAC12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILES[2H]C([2H])(Nc1nccc2ccc(-c3noc(C)n3)cc12)C([2H])([2H])N1C(=O)c2cc3c(OC([2H])([2H])C(F)(F)F)nccc3n2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H22F3N7O3/c1-15-33-22(34-39-15)17-3-2-16-4-6-30-23(18(16)12-17)31-8-9-35-10-11-36-20-5-7-32-24(38-14-26(27,28)29)19(20)13-21(36)25(35)37/h2-7,12-13H,8-11,14H2,1H3,(H,30,31)/i8D2,9D2,10D2,11D2,14D2
InChIKeyZUGIWGSIWIRZJV-WNXVPLLYSA-N
MW547.56 g/mol
LogP4.45
Rot. Bonds7

About 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 171560003) has the molecular formula C26H22F3N7O3 and a molecular weight of 547.56 g/mol. Its IUPAC name is 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

Compound Name12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
PubChem CID171560003
Molecular FormulaC26H22F3N7O3
Molecular Weight547.56 g/mol
Exact Mass547.24
IUPAC Name12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILES[2H]C([2H])(Nc1nccc2ccc(-c3noc(C)n3)cc12)C([2H])([2H])N1C(=O)c2cc3c(OC([2H])([2H])C(F)(F)F)nccc3n2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H22F3N7O3/c1-15-33-22(34-39-15)17-3-2-16-4-6-30-23(18(16)12-17)31-8-9-35-10-11-36-20-5-7-32-24(38-14-26(27,28)29)19(20)13-21(36)25(35)37/h2-7,12-13H,8-11,14H2,1H3,(H,30,31)/i8D2,9D2,10D2,11D2,14D2
InChIKeyZUGIWGSIWIRZJV-WNXVPLLYSA-N
XLogP4.45
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The IUPAC name of 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 171560003) is 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.
What is the SMILES notation for 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The canonical SMILES for 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is [2H]C([2H])(Nc1nccc2ccc(-c3noc(C)n3)cc12)C([2H])([2H])N1C(=O)c2cc3c(OC([2H])([2H])C(F)(F)F)nccc3n2C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The InChIKey is ZUGIWGSIWIRZJV-WNXVPLLYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-15-33-22(34-39-15)17-3-2-16-4-6-30-23(18(16)12-17)31-8-9-35-10-11-36-20-5-7-32-24(38-14-26(27,28)29)19(20)13-21(36)25(35)37/h2-7,12-13H,8-11,14H2,1H3,(H,30,31)/i8D2,9D2,10D2,11D2,14D2.
What are the key properties of 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 547.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetradeuterio-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-11-[1,1,2,2-tetradeuterio-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 171560003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).