[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate

C18H13FN2O3 — CID 71823440

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESO=C(COC(=O)c1nccc2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3/c19-13-5-7-14(8-6-13)21-16(22)11-24-18(23)17-15-4-2-1-3-12(15)9-10-20-17/h1-10H,11H2,(H,21,22)
InChIKeyIMCZJYIKGDKRIH-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.17
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate (PubChem CID 71823440) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
PubChem CID71823440
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESO=C(COC(=O)c1nccc2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3/c19-13-5-7-14(8-6-13)21-16(22)11-24-18(23)17-15-4-2-1-3-12(15)9-10-20-17/h1-10H,11H2,(H,21,22)
InChIKeyIMCZJYIKGDKRIH-UHFFFAOYSA-N
XLogP3.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823384
[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823430
[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 8003100
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823393
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
1-[2-(4-fluoroanilino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 45419231
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803140
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate (CID 71823440) is [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate is O=C(COC(=O)c1nccc2ccccc12)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The InChIKey is IMCZJYIKGDKRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-13-5-7-14(8-6-13)21-16(22)11-24-18(23)17-15-4-2-1-3-12(15)9-10-20-17/h1-10H,11H2,(H,21,22).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate has a molecular weight of 324.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 71823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).