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

C18H13FN2O5 — CID 11222006

IUPAC2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Oc2cccc(F)c2)c2ccccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-4-3-5-11(8-10)26-18-13-7-2-1-6-12(13)16(24)15(21-18)17(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyFKZXWWWVFWASHK-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.69
Rot. Bonds5

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

2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11222006) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11222006
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Oc2cccc(F)c2)c2ccccc2c1O
InChIInChI=1S/C18H13FN2O5/c19-10-4-3-5-11(8-10)26-18-13-7-2-1-6-12(13)16(24)15(21-18)17(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKeyFKZXWWWVFWASHK-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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Related Compounds

2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[5-(3-fluorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134472428
2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353456
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate
CID 91524725
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353454
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
4-hydroxy-1-(3-methoxyphenoxy)isoquinoline-3-carboxamide
CID 69411086
2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
CID 69177064
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11245663

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 11222006) is 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(Oc2cccc(F)c2)c2ccccc2c1O.
What is the InChIKey of 2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is FKZXWWWVFWASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5/c19-10-4-3-5-11(8-10)26-18-13-7-2-1-6-12(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-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-(3-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-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11222006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).