ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

C23H24F2N4O3 — CID 18985318

IUPACethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CC(C)NC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C23H24F2N4O3/c1-4-32-23(31)17-12-29(21-6-5-15(24)9-26-21)19-8-20(18(25)7-16(19)22(17)30)28-10-13(2)27-14(3)11-28/h5-9,12-14,27H,4,10-11H2,1-3H3
InChIKeyGVBKWCLWVNUMLU-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.03
Rot. Bonds4

About ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985318) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID18985318
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CC(C)NC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C23H24F2N4O3/c1-4-32-23(31)17-12-29(21-6-5-15(24)9-26-21)19-8-20(18(25)7-16(19)22(17)30)28-10-13(2)27-14(3)11-28/h5-9,12-14,27H,4,10-11H2,1-3H3
InChIKeyGVBKWCLWVNUMLU-UHFFFAOYSA-N
XLogP3.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-Fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 459885
1-Ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 459886
1-Ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 461335
6-Fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 463720
1-Cyclopropyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 464016
1-Cyclopropyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 468613
6-Amino-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 481127
5-Amino-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-[2-(2-pyridylamino)ethylamino]quinoline-3-carboxylic acid
CID 24752946
5-Amino-1-cyclopropyl-6,8-difluoro-7-[2-(2-pyridylamino)ethylamino]-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
CID 24753198
5-Amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
CID 24753849
8-Fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
8-Fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 18985318) is ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CC(C)NC(C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is GVBKWCLWVNUMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-4-32-23(31)17-12-29(21-6-5-15(24)9-26-21)19-8-20(18(25)7-16(19)22(17)30)28-10-13(2)27-14(3)11-28/h5-9,12-14,27H,4,10-11H2,1-3H3.
What are the key properties of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).