(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one

C25H22F3NO4 — CID 92670266

IUPAC(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F3NO4/c1-31-19-9-7-15(8-10-19)24-20-14-22(33-3)21(32-2)11-16(20)12-23(30)29(24)18-6-4-5-17(13-18)25(26,27)28/h4-11,13-14,24H,12H2,1-3H3/t24-/m0/s1
InChIKeyUIXDKZRNCNXTMH-DEOSSOPVSA-N
MW457.45 g/mol
LogP5.41
Rot. Bonds5

About (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one

(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 92670266) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID92670266
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F3NO4/c1-31-19-9-7-15(8-10-19)24-20-14-22(33-3)21(32-2)11-16(20)12-23(30)29(24)18-6-4-5-17(13-18)25(26,27)28/h4-11,13-14,24H,12H2,1-3H3/t24-/m0/s1
InChIKeyUIXDKZRNCNXTMH-DEOSSOPVSA-N
XLogP5.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049
3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile
CID 92670325
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108697688
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3321851
(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 2311624
(1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145463

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 92670266) is (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one is COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is UIXDKZRNCNXTMH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-31-19-9-7-15(8-10-19)24-20-14-22(33-3)21(32-2)11-16(20)12-23(30)29(24)18-6-4-5-17(13-18)25(26,27)28/h4-11,13-14,24H,12H2,1-3H3/t24-/m0/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 457.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92670266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).