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

C24H20F3N3O3 — CID 178067717

IUPAC8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cn(C)cn4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H20F3N3O3/c1-29-10-19(28-13-29)14-3-4-17-18(11-33-20(17)8-14)16-7-15-5-6-30(12-24(25,26)27)23(31)22(15)21(9-16)32-2/h3-4,7-11,13H,5-6,12H2,1-2H3
InChIKeyIBOFXWFZHFJVJU-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.07
Rot. Bonds4

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

8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067717) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067717
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cn(C)cn4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H20F3N3O3/c1-29-10-19(28-13-29)14-3-4-17-18(11-33-20(17)8-14)16-7-15-5-6-30(12-24(25,26)27)23(31)22(15)21(9-16)32-2/h3-4,7-11,13H,5-6,12H2,1-2H3
InChIKeyIBOFXWFZHFJVJU-UHFFFAOYSA-N
XLogP5.07
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067717) is 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cn(C)cn4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is IBOFXWFZHFJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-29-10-19(28-13-29)14-3-4-17-18(11-33-20(17)8-14)16-7-15-5-6-30(12-24(25,26)27)23(31)22(15)21(9-16)32-2/h3-4,7-11,13H,5-6,12H2,1-2H3.
What are the key properties of 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 455.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[6-(1-methylimidazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).