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

C24H19F4N3O3 — CID 178067526

IUPAC6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)cc(F)c23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H19F4N3O3/c1-30-10-16(9-29-30)14-6-18(25)22-17(11-34-20(22)7-14)15-5-13-3-4-31(12-24(26,27)28)23(32)21(13)19(8-15)33-2/h5-11H,3-4,12H2,1-2H3
InChIKeyLJFYNOBNNVREHD-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.21
Rot. Bonds4

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

6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067526) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is 6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067526
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)cc(F)c23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H19F4N3O3/c1-30-10-16(9-29-30)14-6-18(25)22-17(11-34-20(22)7-14)15-5-13-3-4-31(12-24(26,27)28)23(32)21(13)19(8-15)33-2/h5-11H,3-4,12H2,1-2H3
InChIKeyLJFYNOBNNVREHD-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-[4-fluoro-6-(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-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067526) is 6-[4-fluoro-6-(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-[4-fluoro-6-(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-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cnn(C)c4)cc(F)c23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is LJFYNOBNNVREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-30-10-16(9-29-30)14-6-18(25)22-17(11-34-20(22)7-14)15-5-13-3-4-31(12-24(26,27)28)23(32)21(13)19(8-15)33-2/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 6-[4-fluoro-6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
6-[4-fluoro-6-(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-[4-fluoro-6-(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 178067526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).