[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C23H20ClFN4O6 — CID 67896503

IUPAC[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCNCC3c3ccc([N+](=O)[O-])cc3)c(F)cc2c1=O
InChIInChI=1S/C23H20ClFN4O6/c24-19-20-15(22(30)18(35-23(31)32)11-28(20)13-5-6-13)9-16(25)21(19)27-8-7-26-10-17(27)12-1-3-14(4-2-12)29(33)34/h1-4,9,11,13,17,26H,5-8,10H2,(H,31,32)
InChIKeyJEZIMMGDTGODDR-UHFFFAOYSA-N
MW502.89 g/mol
LogP4.24
Rot. Bonds5

About [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67896503) has the molecular formula C23H20ClFN4O6 and a molecular weight of 502.89 g/mol. Its IUPAC name is [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67896503
Molecular FormulaC23H20ClFN4O6
Molecular Weight502.89 g/mol
Exact Mass502.11
IUPAC Name[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCNCC3c3ccc([N+](=O)[O-])cc3)c(F)cc2c1=O
InChIInChI=1S/C23H20ClFN4O6/c24-19-20-15(22(30)18(35-23(31)32)11-28(20)13-5-6-13)9-16(25)21(19)27-8-7-26-10-17(27)12-1-3-14(4-2-12)29(33)34/h1-4,9,11,13,17,26H,5-8,10H2,(H,31,32)
InChIKeyJEZIMMGDTGODDR-UHFFFAOYSA-N
XLogP4.24
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
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 [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
[8-chloro-1-cyclopropyl-7-(5,6-dimethyl-2,6-diazabicyclo[2.2.2]octan-2-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957429
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70458067
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67896503) is [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCNCC3c3ccc([N+](=O)[O-])cc3)c(F)cc2c1=O.
What is the InChIKey of [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is JEZIMMGDTGODDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O6/c24-19-20-15(22(30)18(35-23(31)32)11-28(20)13-5-6-13)9-16(25)21(19)27-8-7-26-10-17(27)12-1-3-14(4-2-12)29(33)34/h1-4,9,11,13,17,26H,5-8,10H2,(H,31,32).
What are the key properties of [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 502.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).