4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile

C19H19FN2O2 — CID 99850517

IUPAC4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C19H19FN2O2/c20-18-9-14(10-21)5-6-19(18)24-13-17(23)12-22-8-7-15-3-1-2-4-16(15)11-22/h1-6,9,17,23H,7-8,11-13H2/t17-/m1/s1
InChIKeyJDASMNASNYZSKT-QGZVFWFLSA-N
MW326.37 g/mol
LogP2.50
Rot. Bonds5

About 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile

4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile (PubChem CID 99850517) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile
PubChem CID99850517
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C19H19FN2O2/c20-18-9-14(10-21)5-6-19(18)24-13-17(23)12-22-8-7-15-3-1-2-4-16(15)11-22/h1-6,9,17,23H,7-8,11-13H2/t17-/m1/s1
InChIKeyJDASMNASNYZSKT-QGZVFWFLSA-N
XLogP2.50
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile with MolForge

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile (CID 99850517) is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile is N#Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)c(F)c1.
What is the InChIKey of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile?
The InChIKey is JDASMNASNYZSKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-18-9-14(10-21)5-6-19(18)24-13-17(23)12-22-8-7-15-3-1-2-4-16(15)11-22/h1-6,9,17,23H,7-8,11-13H2/t17-/m1/s1.
What are the key properties of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile?
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile has a molecular weight of 326.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 99850517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).