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

C21H26FN3O4 — CID 70470103

IUPAC[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCN1C(C)CN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C21H26FN3O4/c1-4-24-12(2)9-23(10-13(24)3)18-8-17-15(7-16(18)22)20(26)19(29-21(27)28)11-25(17)14-5-6-14/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28)
InChIKeyHWBYONVTCJBOMO-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.45
Rot. Bonds4

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

[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70470103) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70470103
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCN1C(C)CN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C21H26FN3O4/c1-4-24-12(2)9-23(10-13(24)3)18-8-17-15(7-16(18)22)20(26)19(29-21(27)28)11-25(17)14-5-6-14/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28)
InChIKeyHWBYONVTCJBOMO-UHFFFAOYSA-N
XLogP3.45
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
[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-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[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
1-cyclopropyl-6-fluoro-7-(3-methyl-4-propylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 13326823

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70470103) is [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CCN1C(C)CN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1C.
What is the InChIKey of [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is HWBYONVTCJBOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-4-24-12(2)9-23(10-13(24)3)18-8-17-15(7-16(18)22)20(26)19(29-21(27)28)11-25(17)14-5-6-14/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28).
What are the key properties of [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 403.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70470103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).