[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate

C19H16FN3O3 — CID 23832063

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-16(18(24)23-13-8-6-12(20)7-9-13)26-19(25)14-4-3-5-15-17(14)22-11-10-21-15/h3-11,16H,2H2,1H3,(H,23,24)
InChIKeyPYSZDCKGOYUMAV-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.34
Rot. Bonds5

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate (PubChem CID 23832063) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
PubChem CID23832063
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
SMILESCCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-16(18(24)23-13-8-6-12(20)7-9-13)26-19(25)14-4-3-5-15-17(14)22-11-10-21-15/h3-11,16H,2H2,1H3,(H,23,24)
InChIKeyPYSZDCKGOYUMAV-UHFFFAOYSA-N
XLogP3.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.34
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-oxobutan-2-yl] quinoxaline-5-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate (CID 23832063) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate is CCC(OC(=O)c1cccc2nccnc12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
The InChIKey is PYSZDCKGOYUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-16(18(24)23-13-8-6-12(20)7-9-13)26-19(25)14-4-3-5-15-17(14)22-11-10-21-15/h3-11,16H,2H2,1H3,(H,23,24).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23832063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).