2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid

C18H13FN2O5 — CID 66860563

IUPAC2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-1-3-11(4-2-10)26-12-5-6-13-9(7-12)8-21-15(16(13)22)17(23)14(20)18(24)25/h1-8,14,22H,20H2,(H,24,25)
InChIKeyBNWYWLPKNSTPQB-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.47
Rot. Bonds5

About 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid

2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid (PubChem CID 66860563) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
PubChem CID66860563
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-1-3-11(4-2-10)26-12-5-6-13-9(7-12)8-21-15(16(13)22)17(23)14(20)18(24)25/h1-8,14,22H,20H2,(H,24,25)
InChIKeyBNWYWLPKNSTPQB-UHFFFAOYSA-N
XLogP2.47
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid (CID 66860563) is 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid is NC(C(=O)O)C(=O)c1ncc2cc(Oc3ccc(F)cc3)ccc2c1O.
What is the InChIKey of 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid?
The InChIKey is BNWYWLPKNSTPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5/c19-10-1-3-11(4-2-10)26-12-5-6-13-9(7-12)8-21-15(16(13)22)17(23)14(20)18(24)25/h1-8,14,22H,20H2,(H,24,25).
What are the key properties of 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid?
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid has a molecular weight of 356.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 66860563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).