8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C24H20F3N3O3 — CID 178067518

IUPAC8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cc(C)[nH]n4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H20F3N3O3/c1-13-7-19(29-28-13)14-3-4-17-18(11-33-20(17)9-14)16-8-15-5-6-30(12-24(25,26)27)23(31)22(15)21(10-16)32-2/h3-4,7-11H,5-6,12H2,1-2H3,(H,28,29)
InChIKeyBOQMJCZVUBBWSP-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.37
Rot. Bonds4

About 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067518) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067518
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cc(C)[nH]n4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C24H20F3N3O3/c1-13-7-19(29-28-13)14-3-4-17-18(11-33-20(17)9-14)16-8-15-5-6-30(12-24(25,26)27)23(31)22(15)21(10-16)32-2/h3-4,7-11H,5-6,12H2,1-2H3,(H,28,29)
InChIKeyBOQMJCZVUBBWSP-UHFFFAOYSA-N
XLogP5.37
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067518) is 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cc(C)[nH]n4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BOQMJCZVUBBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-13-7-19(29-28-13)14-3-4-17-18(11-33-20(17)9-14)16-8-15-5-6-30(12-24(25,26)27)23(31)22(15)21(10-16)32-2/h3-4,7-11H,5-6,12H2,1-2H3,(H,28,29).
What are the key properties of 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-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 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[6-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).