6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C20H20FN5O5 — CID 10365327

IUPAC6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20FN5O5/c1-22-3-5-24(6-4-22)16-8-15-12(7-14(16)21)19(27)13(20(28)29)9-25(15)17-10-23(2)11-18(17)26(30)31/h7-11H,3-6H2,1-2H3,(H,28,29)
InChIKeyBDSGNJWAPPQMPB-UHFFFAOYSA-N
MW429.41 g/mol
LogP1.83
Rot. Bonds4

About 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 10365327) has the molecular formula C20H20FN5O5 and a molecular weight of 429.41 g/mol. Its IUPAC name is 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID10365327
Molecular FormulaC20H20FN5O5
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Name6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20FN5O5/c1-22-3-5-24(6-4-22)16-8-15-12(7-14(16)21)19(27)13(20(28)29)9-25(15)17-10-23(2)11-18(17)26(30)31/h7-11H,3-6H2,1-2H3,(H,28,29)
InChIKeyBDSGNJWAPPQMPB-UHFFFAOYSA-N
XLogP1.83
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
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 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 10406553
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259291
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871
1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 166632896
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6,7-difluoro-1-(4-fluoro-3-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
CID 19090517

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 10365327) is 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BDSGNJWAPPQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5/c1-22-3-5-24(6-4-22)16-8-15-12(7-14(16)21)19(27)13(20(28)29)9-25(15)17-10-23(2)11-18(17)26(30)31/h7-11H,3-6H2,1-2H3,(H,28,29).
What are the key properties of 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 429.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10365327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).