2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C18H12ClFN2O5 — CID 57423252

IUPAC2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-6-11(3-4-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyAXVZPTYRXIJXIO-UHFFFAOYSA-N
MW390.75 g/mol
LogP3.34
Rot. Bonds5

About 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 57423252) has the molecular formula C18H12ClFN2O5 and a molecular weight of 390.75 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID57423252
Molecular FormulaC18H12ClFN2O5
Molecular Weight390.75 g/mol
Exact Mass390.04
IUPAC Name2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-6-11(3-4-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyAXVZPTYRXIJXIO-UHFFFAOYSA-N
XLogP3.34
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic 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-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 57423252) is 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(Cl)c3)cc2c1O.
What is the InChIKey of 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is AXVZPTYRXIJXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5/c19-13-6-11(3-4-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24).
What are the key properties of 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 390.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 57423252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).