8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one

C26H24F3N3O3 — CID 178067494

IUPAC8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2(C)C
InChIInChI=1S/C26H24F3N3O3/c1-25(2)13-32(14-26(27,28)29)24(33)23-20(25)7-16(9-22(23)34-4)19-12-35-21-8-15(5-6-18(19)21)17-10-30-31(3)11-17/h5-12H,13-14H2,1-4H3
InChIKeyXKRBDMYJWZOZAF-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.80
Rot. Bonds4

About 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one

8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one (PubChem CID 178067494) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one
PubChem CID178067494
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2(C)C
InChIInChI=1S/C26H24F3N3O3/c1-25(2)13-32(14-26(27,28)29)24(33)23-20(25)7-16(9-22(23)34-4)19-12-35-21-8-15(5-6-18(19)21)17-10-30-31(3)11-17/h5-12H,13-14H2,1-4H3
InChIKeyXKRBDMYJWZOZAF-UHFFFAOYSA-N
XLogP5.80
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one?
The IUPAC name of 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one (CID 178067494) is 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one.
What is the SMILES notation for 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one?
The canonical SMILES for 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one is COc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2(C)C.
What is the InChIKey of 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one?
The InChIKey is XKRBDMYJWZOZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-25(2)13-32(14-26(27,28)29)24(33)23-20(25)7-16(9-22(23)34-4)19-12-35-21-8-15(5-6-18(19)21)17-10-30-31(3)11-17/h5-12H,13-14H2,1-4H3.
What are the key properties of 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one?
8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one has a molecular weight of 483.49 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4,4-dimethyl-6-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3H-isoquinolin-1-one is sourced from PubChem (CID 178067494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).