3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile

C27H23F3N2O3 — CID 92670325

IUPAC3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(C(F)(F)F)cc1)N(c1cccc(C#N)c1)C(=O)C2
InChIInChI=1S/C27H23F3N2O3/c1-3-34-23-13-19-14-25(33)32(21-7-5-6-17(12-21)16-31)26(22(19)15-24(23)35-4-2)18-8-10-20(11-9-18)27(28,29)30/h5-13,15,26H,3-4,14H2,1-2H3/t26-/m1/s1
InChIKeyUNVWLXAOGGBPIG-AREMUKBSSA-N
MW480.49 g/mol
LogP6.05
Rot. Bonds6

About 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile

3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile (PubChem CID 92670325) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile
PubChem CID92670325
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(C(F)(F)F)cc1)N(c1cccc(C#N)c1)C(=O)C2
InChIInChI=1S/C27H23F3N2O3/c1-3-34-23-13-19-14-25(33)32(21-7-5-6-17(12-21)16-31)26(22(19)15-24(23)35-4-2)18-8-10-20(11-9-18)27(28,29)30/h5-13,15,26H,3-4,14H2,1-2H3/t26-/m1/s1
InChIKeyUNVWLXAOGGBPIG-AREMUKBSSA-N
XLogP6.05
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 92670266
(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701849
(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701858
(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701870
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 92670279
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile?
The IUPAC name of 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile (CID 92670325) is 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile?
The canonical SMILES for 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(C(F)(F)F)cc1)N(c1cccc(C#N)c1)C(=O)C2.
What is the InChIKey of 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile?
The InChIKey is UNVWLXAOGGBPIG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-3-34-23-13-19-14-25(33)32(21-7-5-6-17(12-21)16-31)26(22(19)15-24(23)35-4-2)18-8-10-20(11-9-18)27(28,29)30/h5-13,15,26H,3-4,14H2,1-2H3/t26-/m1/s1.
What are the key properties of 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile?
3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile has a molecular weight of 480.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-6,7-diethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-2-yl]benzonitrile is sourced from PubChem (CID 92670325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).