benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H19FN2O3 — CID 118387329

IUPACbenzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#Cc1ccc(O)c(C2c3cccc(F)c3CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H19FN2O3/c25-21-8-4-7-19-18(21)11-12-27(24(29)30-15-16-5-2-1-3-6-16)23(19)20-13-17(14-26)9-10-22(20)28/h1-10,13,23,28H,11-12,15H2
InChIKeyUWLDYJUUMFRILP-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.69
Rot. Bonds3

About benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387329) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387329
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Namebenzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#Cc1ccc(O)c(C2c3cccc(F)c3CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H19FN2O3/c25-21-8-4-7-19-18(21)11-12-27(24(29)30-15-16-5-2-1-3-6-16)23(19)20-13-17(14-26)9-10-22(20)28/h1-10,13,23,28H,11-12,15H2
InChIKeyUWLDYJUUMFRILP-UHFFFAOYSA-N
XLogP4.69
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387597
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387524
1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
CID 174684939
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387329) is benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is N#Cc1ccc(O)c(C2c3cccc(F)c3CCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UWLDYJUUMFRILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c25-21-8-4-7-19-18(21)11-12-27(24(29)30-15-16-5-2-1-3-6-16)23(19)20-13-17(14-26)9-10-22(20)28/h1-10,13,23,28H,11-12,15H2.
What are the key properties of benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).