2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C18H12ClFN2O5 — CID 11269324

IUPAC2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Oc3ccc(F)c(Cl)c3)ccc2c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-6-11(2-4-14(13)20)27-10-1-3-12-9(5-10)7-21-16(17(12)25)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyUMLHGHXJRSKUND-UHFFFAOYSA-N
MW390.75 g/mol
LogP3.34
Rot. Bonds5

About 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11269324) has the molecular formula C18H12ClFN2O5 and a molecular weight of 390.75 g/mol. Its IUPAC name is 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11269324
Molecular FormulaC18H12ClFN2O5
Molecular Weight390.75 g/mol
Exact Mass390.04
IUPAC Name2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Oc3ccc(F)c(Cl)c3)ccc2c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-6-11(2-4-14(13)20)27-10-1-3-12-9(5-10)7-21-16(17(12)25)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyUMLHGHXJRSKUND-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 11269324) is 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(Oc3ccc(F)c(Cl)c3)ccc2c1O.
What is the InChIKey of 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is UMLHGHXJRSKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5/c19-13-6-11(2-4-14(13)20)27-10-1-3-12-9(5-10)7-21-16(17(12)25)18(26)22-8-15(23)24/h1-7,25H,8H2,(H,22,26)(H,23,24).
What are the key properties of 2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(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-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11269324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).