8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C18H15FN2O3 — CID 175482137

IUPAC8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc3c2CN(C(=O)O)CC3)c(F)c1
InChIInChI=1S/C18H15FN2O3/c19-16-8-12(9-20)4-5-14(16)11-24-17-3-1-2-13-6-7-21(18(22)23)10-15(13)17/h1-5,8H,6-7,10-11H2,(H,22,23)
InChIKeyIRCFCNLOGQLHRR-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.31
Rot. Bonds3

About 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175482137) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175482137
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc3c2CN(C(=O)O)CC3)c(F)c1
InChIInChI=1S/C18H15FN2O3/c19-16-8-12(9-20)4-5-14(16)11-24-17-3-1-2-13-6-7-21(18(22)23)10-15(13)17/h1-5,8H,6-7,10-11H2,(H,22,23)
InChIKeyIRCFCNLOGQLHRR-UHFFFAOYSA-N
XLogP3.31
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile
CID 175846556
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
CID 60728066
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
CID 63090985
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylic acid
CID 175742572
3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75502037
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589

Frequently Asked Questions

What is the IUPAC name of 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175482137) is 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is N#Cc1ccc(COc2cccc3c2CN(C(=O)O)CC3)c(F)c1.
What is the InChIKey of 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is IRCFCNLOGQLHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-16-8-12(9-20)4-5-14(16)11-24-17-3-1-2-13-6-7-21(18(22)23)10-15(13)17/h1-5,8H,6-7,10-11H2,(H,22,23).
What are the key properties of 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175482137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).