6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C24H19F4N3O3 — CID 178067511

IUPAC6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cn(C)nc4F)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H19F4N3O3/c1-30-10-17(22(25)29-30)13-3-4-16-18(11-34-19(16)8-13)15-7-14-5-6-31(12-24(26,27)28)23(32)21(14)20(9-15)33-2/h3-4,7-11H,5-6,12H2,1-2H3
InChIKeyWYKSYTFLKQYJIT-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.21
Rot. Bonds4

About 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067511) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067511
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cn(C)nc4F)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H19F4N3O3/c1-30-10-17(22(25)29-30)13-3-4-16-18(11-34-19(16)8-13)15-7-14-5-6-31(12-24(26,27)28)23(32)21(14)20(9-15)33-2/h3-4,7-11H,5-6,12H2,1-2H3
InChIKeyWYKSYTFLKQYJIT-UHFFFAOYSA-N
XLogP5.21
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067511) is 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cn(C)nc4F)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WYKSYTFLKQYJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-30-10-17(22(25)29-30)13-3-4-16-18(11-34-19(16)8-13)15-7-14-5-6-31(12-24(26,27)28)23(32)21(14)20(9-15)33-2/h3-4,7-11H,5-6,12H2,1-2H3.
What are the key properties of 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 473.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-fluoro-1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).