1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as fluoroquinolones. These are compounds containing a fluorine atom attached to a quinolone. Quinolone or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine, and bears a ketone group.

Fluoroquinolones

Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives

Quinolones and derivatives

Calculated Property

kind Value Source
logP 2.45 ALOGPS
logS -4.3 ALOGPS
Water Solubility 2.05e-02 g/l ALOGPS
logP 2.34 ChemAxon
IUPAC Name 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1λ⁶,2,4-benzothiadiazine-1,1-dione ChemAxon
Traditional IUPAC Name 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-2H-1λ⁶,2,4-benzothiadiazine-1,1-dione ChemAxon
Molecular Weight 427.449 ChemAxon
Monoisotopic Weight 427.100204974 ChemAxon
SMILES OC1=C(C(=O)N(CCC2CC2)C2=C1C=C(F)C=C2)C1=NC2=CC=CC=C2S(=O)(=O)N1 ChemAxon
Molecular Formula C21H18FN3O4S ChemAxon
InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24) ChemAxon
InChIKey InChIKey=QEMCDXCXSVPAAB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 99.07 ChemAxon
Refractivity 111.02 ChemAxon
Polarizability 42.6 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 5.74 ChemAxon
pKa (strongest basic) -2.2 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Genome polyprotein : in HCV