2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid

C19H17FINO4 — CID 129187660

IUPAC2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C19H17FINO4/c1-9-13-7-15(23)22(12-5-3-4-11(20)6-12)8-14(13)10(2)17(21)16(9)18(24)19(25)26/h3-6,18,24H,7-8H2,1-2H3,(H,25,26)
InChIKeyWEWCNIDHVWJAMU-UHFFFAOYSA-N
MW469.25 g/mol
LogP3.25
Rot. Bonds3

About 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid

2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (PubChem CID 129187660) has the molecular formula C19H17FINO4 and a molecular weight of 469.25 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
PubChem CID129187660
Molecular FormulaC19H17FINO4
Molecular Weight469.25 g/mol
Exact Mass469.02
IUPAC Name2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C19H17FINO4/c1-9-13-7-15(23)22(12-5-3-4-11(20)6-12)8-14(13)10(2)17(21)16(9)18(24)19(25)26/h3-6,18,24H,7-8H2,1-2H3,(H,25,26)
InChIKeyWEWCNIDHVWJAMU-UHFFFAOYSA-N
XLogP3.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (CID 129187660) is 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is Cc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(c1cccc(F)c1)C(=O)C2.
What is the InChIKey of 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The InChIKey is WEWCNIDHVWJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FINO4/c1-9-13-7-15(23)22(12-5-3-4-11(20)6-12)8-14(13)10(2)17(21)16(9)18(24)19(25)26/h3-6,18,24H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid has a molecular weight of 469.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 129187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).