ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate

C23H24F3N5O4 — CID 21473348

IUPACethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(OC(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C23H24F3N5O4/c1-3-29-13-15(21(33)34-4-2)19(32)14-12-16(24)18(20(17(14)29)35-22(25)26)30-8-10-31(11-9-30)23-27-6-5-7-28-23/h5-7,12-13,22H,3-4,8-11H2,1-2H3
InChIKeyGPRNQLOHUCCGTQ-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.06
Rot. Bonds7

About ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate

ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate (PubChem CID 21473348) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
PubChem CID21473348
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Nameethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(OC(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C23H24F3N5O4/c1-3-29-13-15(21(33)34-4-2)19(32)14-12-16(24)18(20(17(14)29)35-22(25)26)30-8-10-31(11-9-30)23-27-6-5-7-28-23/h5-7,12-13,22H,3-4,8-11H2,1-2H3
InChIKeyGPRNQLOHUCCGTQ-UHFFFAOYSA-N
XLogP3.06
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione
CID 58826418
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
CID 102156251
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid
CID 151145803
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 11442427
ethyl 6-chloro-1-ethyl-10-methyl-4-oxopyrido[3,4-g]quinoline-3-carboxylate
CID 10405257
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 4-ethoxy-9-ethyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 146001120

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate (CID 21473348) is ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(OC(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The InChIKey is GPRNQLOHUCCGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-3-29-13-15(21(33)34-4-2)19(32)14-12-16(24)18(20(17(14)29)35-22(25)26)30-8-10-31(11-9-30)23-27-6-5-7-28-23/h5-7,12-13,22H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 21473348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).