6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C20H25FN4O3 — CID 18337313

IUPAC6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C)CC1
InChIInChI=1S/C20H25FN4O3/c1-12(22-3)10-24-5-7-25(8-6-24)18-13(2)17-14(9-16(18)21)19(26)15(20(27)28)11-23(17)4/h9,11H,5-8,10H2,1-4H3,(H,27,28)/b22-12+
InChIKeyIIUMFPLZBPVMCN-WSDLNYQXSA-N
MW388.44 g/mol
LogP1.90
Rot. Bonds4

About 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 18337313) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID18337313
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C)CC1
InChIInChI=1S/C20H25FN4O3/c1-12(22-3)10-24-5-7-25(8-6-24)18-13(2)17-14(9-16(18)21)19(26)15(20(27)28)11-23(17)4/h9,11H,5-8,10H2,1-4H3,(H,27,28)/b22-12+
InChIKeyIIUMFPLZBPVMCN-WSDLNYQXSA-N
XLogP1.90
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 54410705
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482131
6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 174442090
6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67802207
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482130
7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 143016323
1-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69019500
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 18337313) is 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is C/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C)CC1.
What is the InChIKey of 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IIUMFPLZBPVMCN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-12(22-3)10-24-5-7-25(8-6-24)18-13(2)17-14(9-16(18)21)19(26)15(20(27)28)11-23(17)4/h9,11H,5-8,10H2,1-4H3,(H,27,28)/b22-12+.
What are the key properties of 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 388.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18337313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).