ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate

C23H16F3N3O3 — CID 20791165

IUPACethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(cc1F)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1
InChIInChI=1S/C23H16F3N3O3/c1-2-32-23(31)21-18(26)11-17-19(30)12-20(27-15-7-3-5-13(24)9-15)29(22(17)28-21)16-8-4-6-14(25)10-16/h3-12,27H,2H2,1H3
InChIKeyXLAUTIKJNQUAMR-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.72
Rot. Bonds5

About ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate

ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate (PubChem CID 20791165) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate
PubChem CID20791165
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(cc1F)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1
InChIInChI=1S/C23H16F3N3O3/c1-2-32-23(31)21-18(26)11-17-19(30)12-20(27-15-7-3-5-13(24)9-15)29(22(17)28-21)16-8-4-6-14(25)10-16/h3-12,27H,2H2,1H3
InChIKeyXLAUTIKJNQUAMR-UHFFFAOYSA-N
XLogP4.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate (CID 20791165) is ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate is CCOC(=O)c1nc2c(cc1F)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1.
What is the InChIKey of ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate?
The InChIKey is XLAUTIKJNQUAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c1-2-32-23(31)21-18(26)11-17-19(30)12-20(27-15-7-3-5-13(24)9-15)29(22(17)28-21)16-8-4-6-14(25)10-16/h3-12,27H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate?
ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate has a molecular weight of 439.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-7-(3-fluoroanilino)-8-(3-fluorophenyl)-5-oxo-1,8-naphthyridine-2-carboxylate is sourced from PubChem (CID 20791165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).