ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate

C18H14F3N3O5 — CID 102156251

IUPACethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(-n3c(=O)[nH]cc(F)c3=O)c(F)cc2c1=O
InChIInChI=1S/C18H14F3N3O5/c1-3-23-7-9(17(27)29-4-2)15(25)8-5-10(19)14(12(21)13(8)23)24-16(26)11(20)6-22-18(24)28/h5-7H,3-4H2,1-2H3,(H,22,28)
InChIKeyJJFLGTUHCVCJRL-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.45
Rot. Bonds4

About ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 102156251) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
PubChem CID102156251
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Nameethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(-n3c(=O)[nH]cc(F)c3=O)c(F)cc2c1=O
InChIInChI=1S/C18H14F3N3O5/c1-3-23-7-9(17(27)29-4-2)15(25)8-5-10(19)14(12(21)13(8)23)24-16(26)11(20)6-22-18(24)28/h5-7H,3-4H2,1-2H3,(H,22,28)
InChIKeyJJFLGTUHCVCJRL-UHFFFAOYSA-N
XLogP1.45
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 21473348
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate (CID 102156251) is ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(F)c(-n3c(=O)[nH]cc(F)c3=O)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is JJFLGTUHCVCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-3-23-7-9(17(27)29-4-2)15(25)8-5-10(19)14(12(21)13(8)23)24-16(26)11(20)6-22-18(24)28/h5-7H,3-4H2,1-2H3,(H,22,28).
What are the key properties of ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 102156251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).