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1-(2-Cyclopropylethyl)-3-(1,1-Dioxido-2h-1,2,4-Benzothiadiazin-3-Yl)-6-Fluoro-4-Hydroxyquinolin-2(1h)-One , CAS No.477931-14-9
Basic Description
Synonyms
1-(2-Cyclopropylethyl)-3-(1,1-Dioxido-2h-1,2,4-Benzothiadiazin-3-Yl)-6-Fluoro-4-Hydroxyquinolin-2(1h)-One | 2(1H)-QUINOLINONE, 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXY- | 1-(2-cyclopropylethyl)-3-(1,1-dioxido
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Fluoroquinolones
Alternative Parents
1,2,4-benzothiadiazine-1,1-dioxides Haloquinolines Hydroquinolones Hydroxyquinolines Hydroquinolines Pyridinones Hydroxypyridines Benzenoids Imidolactams Aryl fluorides Organosulfonic acids and derivatives Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Amidines Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organofluorides Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Fluoroquinolone - 1,2,4-benzothiadiazine-1,1-dioxide - Haloquinoline - Dihydroquinolone - Hydroxyquinoline - Benzothiadiazine - Dihydroquinoline - Hydroxypyridine - Pyridinone - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Lactam - Azacycle - Amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
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.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
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)
InChIKey
QEMCDXCXSVPAAB-UHFFFAOYSA-N
Smiles
C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
Isomeric SMILES
C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
Molecular Weight
427.5
Reaxy-Rn
10390771
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10390771&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
427.500 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
427.1 Da
Monoisotopic Mass
427.1 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
892.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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