ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C27H29F2N3O5 — CID 46176185

IUPACethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C(=O)OCC)c2ccccc2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H29F2N3O5/c1-4-36-26(34)19-16-32(22(27(35)37-5-2)17-9-7-6-8-10-17)23-18(25(19)33)15-20(28)24(21(23)29)31-13-11-30(3)12-14-31/h6-10,15-16,22H,4-5,11-14H2,1-3H3
InChIKeyVTCYJLBFVJEBPR-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.36
Rot. Bonds7

About ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 46176185) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID46176185
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Nameethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C(=O)OCC)c2ccccc2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H29F2N3O5/c1-4-36-26(34)19-16-32(22(27(35)37-5-2)17-9-7-6-8-10-17)23-18(25(19)33)15-20(28)24(21(23)29)31-13-11-30(3)12-14-31/h6-10,15-16,22H,4-5,11-14H2,1-3H3
InChIKeyVTCYJLBFVJEBPR-UHFFFAOYSA-N
XLogP3.36
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 11104523
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 21473348
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
CID 67849565
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 54578500
ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
CID 10814129
ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 15132630

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 46176185) is ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(C(=O)OCC)c2ccccc2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is VTCYJLBFVJEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-4-36-26(34)19-16-32(22(27(35)37-5-2)17-9-7-6-8-10-17)23-18(25(19)33)15-20(28)24(21(23)29)31-13-11-30(3)12-14-31/h6-10,15-16,22H,4-5,11-14H2,1-3H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 513.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 46176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).