[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C18H16FN3O4 — CID 70463064

IUPAC[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1cc(C)n(-c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)n1
InChIInChI=1S/C18H16FN3O4/c1-9-5-10(2)22(20-9)15-7-14-12(6-13(15)19)17(23)16(26-18(24)25)8-21(14)11-3-4-11/h5-8,11H,3-4H2,1-2H3,(H,24,25)
InChIKeyOEXGPRDUGFPXTC-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.33
Rot. Bonds3

About [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70463064) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70463064
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1cc(C)n(-c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)n1
InChIInChI=1S/C18H16FN3O4/c1-9-5-10(2)22(20-9)15-7-14-12(6-13(15)19)17(23)16(26-18(24)25)8-21(14)11-3-4-11/h5-8,11H,3-4H2,1-2H3,(H,24,25)
InChIKeyOEXGPRDUGFPXTC-UHFFFAOYSA-N
XLogP3.33
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[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-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
[1-cyclopropyl-6-fluoro-7-(4-formyl-2,5-dimethylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88671062
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70447743

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70463064) is [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is Cc1cc(C)n(-c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)n1.
What is the InChIKey of [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is OEXGPRDUGFPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-9-5-10(2)22(20-9)15-7-14-12(6-13(15)19)17(23)16(26-18(24)25)8-21(14)11-3-4-11/h5-8,11H,3-4H2,1-2H3,(H,24,25).
What are the key properties of [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 357.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70463064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).