[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

C18H14FN3O3 — CID 23744738

IUPAC[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3/c1-11(17(23)21-13-8-6-12(19)7-9-13)25-18(24)16-10-20-14-4-2-3-5-15(14)22-16/h2-11H,1H3,(H,21,23)
InChIKeyGXDBNJVGCRFILA-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.95
Rot. Bonds4

About [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23744738) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
PubChem CID23744738
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3/c1-11(17(23)21-13-8-6-12(19)7-9-13)25-18(24)16-10-20-14-4-2-3-5-15(14)22-16/h2-11H,1H3,(H,21,23)
InChIKeyGXDBNJVGCRFILA-UHFFFAOYSA-N
XLogP2.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (CID 23744738) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is CC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is GXDBNJVGCRFILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-11(17(23)21-13-8-6-12(19)7-9-13)25-18(24)16-10-20-14-4-2-3-5-15(14)22-16/h2-11H,1H3,(H,21,23).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).