ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate

C22H22FN5O5 — CID 11442427

IUPACethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(F)c(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C22H22FN5O5/c1-3-33-22(30)15-13-25(2)19-14(21(15)29)12-16(28(31)32)20(18(19)23)27-10-8-26(9-11-27)17-6-4-5-7-24-17/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKVCOIFMOLYYPCF-UHFFFAOYSA-N
MW455.45 g/mol
LogP2.48
Rot. Bonds5

About ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate

ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate (PubChem CID 11442427) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
PubChem CID11442427
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Nameethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(F)c(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C22H22FN5O5/c1-3-33-22(30)15-13-25(2)19-14(21(15)29)12-16(28(31)32)20(18(19)23)27-10-8-26(9-11-27)17-6-4-5-7-24-17/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKVCOIFMOLYYPCF-UHFFFAOYSA-N
XLogP2.48
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
CID 10814129
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
CID 22406653
ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-pyridin-2-yl-1,8-naphthyridine-3-carboxylate
CID 10862218
ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475802
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
ethyl 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 154356871
ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 21473348
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
ethyl 2-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]benzoate
CID 109004841
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate (CID 11442427) is ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate is CCOC(=O)c1cn(C)c2c(F)c(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
The InChIKey is KVCOIFMOLYYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-3-33-22(30)15-13-25(2)19-14(21(15)29)12-16(28(31)32)20(18(19)23)27-10-8-26(9-11-27)17-6-4-5-7-24-17/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate?
ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate has a molecular weight of 455.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 11442427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).