[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C22H26ClFN4O5 — CID 70447743

IUPAC[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)NCCCCCl)CC3)c(F)cc2c1=O
InChIInChI=1S/C22H26ClFN4O5/c23-5-1-2-6-25-21(30)27-9-7-26(8-10-27)18-12-17-15(11-16(18)24)20(29)19(33-22(31)32)13-28(17)14-3-4-14/h11-14H,1-10H2,(H,25,30)(H,31,32)
InChIKeyRZIQGTYLZWAQLA-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.38
Rot. Bonds7

About [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70447743) has the molecular formula C22H26ClFN4O5 and a molecular weight of 480.92 g/mol. Its IUPAC name is [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70447743
Molecular FormulaC22H26ClFN4O5
Molecular Weight480.92 g/mol
Exact Mass480.16
IUPAC Name[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)NCCCCCl)CC3)c(F)cc2c1=O
InChIInChI=1S/C22H26ClFN4O5/c23-5-1-2-6-25-21(30)27-9-7-26(8-10-27)18-12-17-15(11-16(18)24)20(29)19(33-22(31)32)13-28(17)14-3-4-14/h11-14H,1-10H2,(H,25,30)(H,31,32)
InChIKeyRZIQGTYLZWAQLA-UHFFFAOYSA-N
XLogP3.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
CID 70448920
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
[1-cyclopropyl-7-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67836883
[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70463064

Frequently Asked Questions

What is the IUPAC name of [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70447743) is [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)NCCCCCl)CC3)c(F)cc2c1=O.
What is the InChIKey of [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is RZIQGTYLZWAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O5/c23-5-1-2-6-25-21(30)27-9-7-26(8-10-27)18-12-17-15(11-16(18)24)20(29)19(33-22(31)32)13-28(17)14-3-4-14/h11-14H,1-10H2,(H,25,30)(H,31,32).
What are the key properties of [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 480.92 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70447743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).