1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid

C17H11ClFNO3 — CID 67961580

IUPAC1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid
SMILESCOc1ccc(-c2ncc(F)c3ccc(C(=O)O)cc23)c(Cl)c1
InChIInChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(14(18)7-10)16-13-6-9(17(21)22)2-4-11(13)15(19)8-20-16/h2-8H,1H3,(H,21,22)
InChIKeyLOACVQQXFGVZOG-UHFFFAOYSA-N
MW331.73 g/mol
LogP4.40
Rot. Bonds3

About 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid

1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid (PubChem CID 67961580) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid
PubChem CID67961580
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid
SMILESCOc1ccc(-c2ncc(F)c3ccc(C(=O)O)cc23)c(Cl)c1
InChIInChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(14(18)7-10)16-13-6-9(17(21)22)2-4-11(13)15(19)8-20-16/h2-8H,1H3,(H,21,22)
InChIKeyLOACVQQXFGVZOG-UHFFFAOYSA-N
XLogP4.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic 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 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid (CID 67961580) is 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid is COc1ccc(-c2ncc(F)c3ccc(C(=O)O)cc23)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid?
The InChIKey is LOACVQQXFGVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-23-10-3-5-12(14(18)7-10)16-13-6-9(17(21)22)2-4-11(13)15(19)8-20-16/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid?
1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).