1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol

C20H15F2NO — CID 20663078

IUPAC1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3F)ncc2c1
InChIInChI=1S/C20H15F2NO/c1-3-16(24)9-13-5-6-14-10-18(23-11-15(14)8-13)17-7-4-12(2)19(21)20(17)22/h1,4-8,10-11,16,24H,9H2,2H3
InChIKeyDXFPCQXCDLBKTL-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.03
Rot. Bonds3

About 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol

1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol (PubChem CID 20663078) has the molecular formula C20H15F2NO and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
PubChem CID20663078
Molecular FormulaC20H15F2NO
Molecular Weight323.34 g/mol
Exact Mass323.11
IUPAC Name1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3F)ncc2c1
InChIInChI=1S/C20H15F2NO/c1-3-16(24)9-13-5-6-14-10-18(23-11-15(14)8-13)17-7-4-12(2)19(21)20(17)22/h1,4-8,10-11,16,24H,9H2,2H3
InChIKeyDXFPCQXCDLBKTL-UHFFFAOYSA-N
XLogP4.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol with MolForge

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Related Compounds

6-Pyridin-3-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 25180104
Isoquinolin-1-yl(phenyl)methanol
CID 2789853
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145961407
(R)-1-((1S,2S,3R,4aS,8aR)-3-(hydroxymethyl)-1-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-decahydronaphthalen-2-yl)ethanol
CID 16046150
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-6-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145955173
Isoquinolin-6-ylmethanol
CID 22126247
2-Methyl-4-(1-methyl-6-isoquinolyl)but-3-yn-2-ol
CID 132143691
1-Benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol
CID 90669570
1-(6-Methylisoquinolin-3-yl)ethane-1,2-diol
CID 155522986
2-(2-Fluoro-8-methylphenanthridin-5-ium-5-yl)ethanol bromide
CID 177638873
(2-Isoquinolin-1-ylphenyl)methanol
CID 50972872
2-Quinolin-4-yl-1-(4-trifluoromethylphenyl)ethanol
CID 2778955

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The IUPAC name of 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol (CID 20663078) is 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol.
What is the SMILES notation for 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The canonical SMILES for 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol is C#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3F)ncc2c1.
What is the InChIKey of 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The InChIKey is DXFPCQXCDLBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO/c1-3-16(24)9-13-5-6-14-10-18(23-11-15(14)8-13)17-7-4-12(2)19(21)20(17)22/h1,4-8,10-11,16,24H,9H2,2H3.
What are the key properties of 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol has a molecular weight of 323.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol is sourced from PubChem (CID 20663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).