methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

C19H16F2N2O5 — CID 70374681

IUPACmethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)cc2c1=O
InChIInChI=1S/C19H16F2N2O5/c1-27-19(26)13-9-23(10-3-4-10)17-12(18(13)25)7-14(20)11(16(17)21)8-15(24)28-6-2-5-22/h7,9-10H,2-4,6,8H2,1H3
InChIKeyKZTZUNONAWBEFN-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.40
Rot. Bonds6

About methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 70374681) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID70374681
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Namemethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)cc2c1=O
InChIInChI=1S/C19H16F2N2O5/c1-27-19(26)13-9-23(10-3-4-10)17-12(18(13)25)7-14(20)11(16(17)21)8-15(24)28-6-2-5-22/h7,9-10H,2-4,6,8H2,1H3
InChIKeyKZTZUNONAWBEFN-UHFFFAOYSA-N
XLogP2.40
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
methyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 18351232
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
CID 19841130
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
1-cyclopropyl-6,8-difluoro-4-oxo-7-(propylaminomethyl)quinoline-3-carboxylic acid;hydrochloride
CID 45261882
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate
CID 23154660
methyl 10-cyclopropyl-5-fluoro-4-methyl-2,7-dioxo-1,3-dihydropyrido[2,3-f]quinoxaline-8-carboxylate
CID 24897902

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 70374681) is methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)cc2c1=O.
What is the InChIKey of methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is KZTZUNONAWBEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-27-19(26)13-9-23(10-3-4-10)17-12(18(13)25)7-14(20)11(16(17)21)8-15(24)28-6-2-5-22/h7,9-10H,2-4,6,8H2,1H3.
What are the key properties of methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 70374681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).