2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C18H13FN2O5 — CID 11348825

IUPAC2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Oc2ccc(F)cc2)c2ccccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyGITWQRJAIJTLTH-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.69
Rot. Bonds5

About 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11348825) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11348825
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Oc2ccc(F)cc2)c2ccccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyGITWQRJAIJTLTH-UHFFFAOYSA-N
XLogP2.69
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 11348825) is 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(Oc2ccc(F)cc2)c2ccccc2c1O.
What is the InChIKey of 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is GITWQRJAIJTLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23).
What are the key properties of 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 356.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11348825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).