4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile

C18H13FN2O — CID 67013233

IUPAC4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile
SMILESCOCc1ccc2cnc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H13FN2O/c1-22-11-12-5-6-14-10-21-17(9-20)18(16(14)7-12)13-3-2-4-15(19)8-13/h2-8,10H,11H2,1H3
InChIKeyRGAZMRNCZGEBHG-UHFFFAOYSA-N
MW292.31 g/mol
LogP4.06
Rot. Bonds3

About 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile

4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile (PubChem CID 67013233) has the molecular formula C18H13FN2O and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile
PubChem CID67013233
Molecular FormulaC18H13FN2O
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile
SMILESCOCc1ccc2cnc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H13FN2O/c1-22-11-12-5-6-14-10-21-17(9-20)18(16(14)7-12)13-3-2-4-15(19)8-13/h2-8,10H,11H2,1H3
InChIKeyRGAZMRNCZGEBHG-UHFFFAOYSA-N
XLogP4.06
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10065071
3-(Methoxymethyl)-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432679
5-(3-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10336609
5-(2-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10449157
2-Methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 45485447
1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793660
1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793661
(rac)-4-(8-Methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile
CID 71811406
2-Fluoro-4-[5-(1-methoxyethyl)-3-pyridinyl]benzonitrile
CID 135293578
3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 139319362
(3-phenylisoquinolin-4-yl)methyl N,N-dimethylcarbamate
CID 44142537
4-Butyl-6-fluoro-3-(methoxymethyl)isoquinoline
CID 71151946

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile (CID 67013233) is 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile is COCc1ccc2cnc(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile?
The InChIKey is RGAZMRNCZGEBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O/c1-22-11-12-5-6-14-10-21-17(9-20)18(16(14)7-12)13-3-2-4-15(19)8-13/h2-8,10H,11H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile has a molecular weight of 292.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-(methoxymethyl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 67013233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).