7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C17H15FN2O5 — CID 16639249

IUPAC7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOC(=O)C(C#N)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C17H15FN2O5/c1-3-20-8-12(16(22)23)15(21)10-5-13(18)9(6-14(10)20)11(7-19)17(24)25-4-2/h5-6,8,11H,3-4H2,1-2H3,(H,22,23)
InChIKeyROCBHYPSNVFFEG-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.03
Rot. Bonds5

About 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 16639249) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID16639249
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOC(=O)C(C#N)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C17H15FN2O5/c1-3-20-8-12(16(22)23)15(21)10-5-13(18)9(6-14(10)20)11(7-19)17(24)25-4-2/h5-6,8,11H,3-4H2,1-2H3,(H,22,23)
InChIKeyROCBHYPSNVFFEG-UHFFFAOYSA-N
XLogP2.03
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10358569
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 12873148

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 16639249) is 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCOC(=O)C(C#N)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC.
What is the InChIKey of 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ROCBHYPSNVFFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-3-20-8-12(16(22)23)15(21)10-5-13(18)9(6-14(10)20)11(7-19)17(24)25-4-2/h5-6,8,11H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 16639249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).