ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C20H19FN2O5 — CID 14422910

IUPACethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C(C#N)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C20H19FN2O5/c1-3-27-19(25)14(9-22)12-8-17-13(7-16(12)21)18(24)15(20(26)28-4-2)10-23(17)11-5-6-11/h7-8,10-11,14H,3-6H2,1-2H3
InChIKeyWCWGADFNXQRCCJ-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.82
Rot. Bonds6

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

ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 14422910) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID14422910
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C(C#N)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C20H19FN2O5/c1-3-27-19(25)14(9-22)12-8-17-13(7-16(12)21)18(24)15(20(26)28-4-2)10-23(17)11-5-6-11/h7-8,10-11,14H,3-6H2,1-2H3
InChIKeyWCWGADFNXQRCCJ-UHFFFAOYSA-N
XLogP2.82
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 16639249
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 7-[2-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044640
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 14422910) is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(C(C#N)C(=O)OCC)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is WCWGADFNXQRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-3-27-19(25)14(9-22)12-8-17-13(7-16(12)21)18(24)15(20(26)28-4-2)10-23(17)11-5-6-11/h7-8,10-11,14H,3-6H2,1-2H3.
What are the key properties of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14422910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).