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

C20H16FNO — CID 20663080

IUPAC1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3)ncc2c1
InChIInChI=1S/C20H16FNO/c1-3-18(23)9-14-5-7-15-11-20(22-12-17(15)8-14)16-6-4-13(2)19(21)10-16/h1,4-8,10-12,18,23H,9H2,2H3
InChIKeyYLOFNCQPTVJLFO-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.89
Rot. Bonds3

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

1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol (PubChem CID 20663080) has the molecular formula C20H16FNO and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
PubChem CID20663080
Molecular FormulaC20H16FNO
Molecular Weight305.35 g/mol
Exact Mass305.12
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3)ncc2c1
InChIInChI=1S/C20H16FNO/c1-3-18(23)9-14-5-7-15-11-20(22-12-17(15)8-14)16-6-4-13(2)19(21)10-16/h1,4-8,10-12,18,23H,9H2,2H3
InChIKeyYLOFNCQPTVJLFO-UHFFFAOYSA-N
XLogP3.89
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(2R,4aS,5S,6S,8aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
CID 137661486
(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
(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 166092039
Isoquinolin-6-ylmethanol
CID 22126247
2-Methyl-4-(1-methyl-6-isoquinolyl)but-3-yn-2-ol
CID 132143691
1-Benzo[h]isoquinolin-5-yl-2-(diheptylamino)ethanol
CID 423160
1-Benzo[f]isoquinolin-6-yl-2-(diheptylamino)ethanol
CID 90669568
1-Benzo[h]isoquinolin-6-yl-2-(diheptylamino)ethanol
CID 90669570

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol (CID 20663080) is 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol is C#CC(O)Cc1ccc2cc(-c3ccc(C)c(F)c3)ncc2c1.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
The InChIKey is YLOFNCQPTVJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO/c1-3-18(23)9-14-5-7-15-11-20(22-12-17(15)8-14)16-6-4-13(2)19(21)10-16/h1,4-8,10-12,18,23H,9H2,2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol?
1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol has a molecular weight of 305.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol is sourced from PubChem (CID 20663080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).