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

C25H22F3N3O4 — CID 178067595

IUPAC8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(OCc4cncn4C)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H22F3N3O4/c1-30-14-29-10-17(30)11-34-18-3-4-19-20(12-35-21(19)9-18)16-7-15-5-6-31(13-25(26,27)28)24(32)23(15)22(8-16)33-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
InChIKeyFFUFONPEWNWSIG-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.98
Rot. Bonds6

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

8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067595) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067595
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(OCc4cncn4C)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H22F3N3O4/c1-30-14-29-10-17(30)11-34-18-3-4-19-20(12-35-21(19)9-18)16-7-15-5-6-31(13-25(26,27)28)24(32)23(15)22(8-16)33-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
InChIKeyFFUFONPEWNWSIG-UHFFFAOYSA-N
XLogP4.98
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067595) is 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(OCc4cncn4C)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FFUFONPEWNWSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-30-14-29-10-17(30)11-34-18-3-4-19-20(12-35-21(19)9-18)16-7-15-5-6-31(13-25(26,27)28)24(32)23(15)22(8-16)33-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3.
What are the key properties of 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 485.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[6-[(3-methylimidazol-4-yl)methoxy]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).