[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate

C16H18FN5O6 — CID 70424963

IUPAC[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c([N+](=O)[O-])c21
InChIInChI=1S/C16H18FN5O6/c1-18-21-8-11(28-16(24)25)15(23)9-7-10(17)13(14(12(9)21)22(26)27)20-5-3-19(2)4-6-20/h7-8,18H,3-6H2,1-2H3,(H,24,25)
InChIKeyKWDJTLBKELEPCD-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.03
Rot. Bonds4

About [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate

[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70424963) has the molecular formula C16H18FN5O6 and a molecular weight of 395.35 g/mol. Its IUPAC name is [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70424963
Molecular FormulaC16H18FN5O6
Molecular Weight395.35 g/mol
Exact Mass395.12
IUPAC Name[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c([N+](=O)[O-])c21
InChIInChI=1S/C16H18FN5O6/c1-18-21-8-11(28-16(24)25)15(23)9-7-10(17)13(14(12(9)21)22(26)27)20-5-3-19(2)4-6-20/h7-8,18H,3-6H2,1-2H3,(H,24,25)
InChIKeyKWDJTLBKELEPCD-UHFFFAOYSA-N
XLogP1.03
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 54578500
(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67865562
[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67902622
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 23178753
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70424963) is [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate is CNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c([N+](=O)[O-])c21.
What is the InChIKey of [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is KWDJTLBKELEPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O6/c1-18-21-8-11(28-16(24)25)15(23)9-7-10(17)13(14(12(9)21)22(26)27)20-5-3-19(2)4-6-20/h7-8,18H,3-6H2,1-2H3,(H,24,25).
What are the key properties of [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 395.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70424963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).