ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate

C24H25FN4O5 — CID 10814129

IUPACethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2c(C)c(N3CCN(C)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C24H25FN4O5/c1-4-34-24(31)19-14-28(17-7-5-16(25)6-8-17)21-15(2)22(27-11-9-26(3)10-12-27)20(29(32)33)13-18(21)23(19)30/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyADOWKPOLANVCTA-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.27
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 10814129) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID10814129
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Nameethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2c(C)c(N3CCN(C)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C24H25FN4O5/c1-4-34-24(31)19-14-28(17-7-5-16(25)6-8-17)21-15(2)22(27-11-9-26(3)10-12-27)20(29(32)33)13-18(21)23(19)30/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyADOWKPOLANVCTA-UHFFFAOYSA-N
XLogP3.27
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 11442427
1-cyclopropyl-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 11794531
7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 25242975
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
CID 138556196
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
6-fluoro-1-(4-fluorophenyl)-8-methyl-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220366
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 154356871

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate (CID 10814129) is ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)c2c(C)c(N3CCN(C)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is ADOWKPOLANVCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-4-34-24(31)19-14-28(17-7-5-16(25)6-8-17)21-15(2)22(27-11-9-26(3)10-12-27)20(29(32)33)13-18(21)23(19)30/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10814129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).