1-Ethyl-6-((3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-2-quinolone , CAS No.155944-23-3

CAS: 155944-23-3 Cat. No.: E668072 Molecular Weight: 411.5 PubChem CID: 132998

Synonyms

ZM 230487 | ZM-230487 | ICI-230487 | 1-Ethyl-6-((3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-2-quinolone | 1-ethyl-6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)quinolin-2(1H)-one | 2(1H)-Quinolinone, 1-ethyl-

Storage

Room temperature

Specifications

Synonyms

ZM 230487 | ZM-230487 | ICI-230487 | 1-Ethyl-6-((3-fluoro-5-(4-methoxy-3, 4, 5, 6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-2-quinolone | 1-ethyl-6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)quinolin-2(1H)-one | 2(1H)-Quinolinone, 1-ethyl-

Storage

Room temperature

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: CCN1C2=C(C=CC1=O)C=C(C=C2)COC3=CC(=CC(=C3)C4(CCOCC4)OC)F
• IUPAC Name: 1-ethyl-6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-one
• InChIKey: ZROVOGSXAWNIQB-UHFFFAOYSA-N
• INCHI: 1S/C24H26FNO4/c1-3-26-22-6-4-17(12-18(22)5-7-23(26)27)16-30-21-14-19(13-20(25)15-21)24(28-2)8-10-29-11-9-24/h4-7,12-15H,3,8-11,16H2,1-2H3
• Isomeric SMILES: CCN1C2=C(C=CC1=O)C=C(C=C2)COC3=CC(=CC(=C3)C4(CCOCC4)OC)F
• PubChem CID: 132998
• Molecular Weight: 411.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Benzylethers Phenoxy compounds Phenol ethers Pyridinones Alkyl aryl ethers Fluorobenzenes Oxanes Aryl fluorides Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Benzylether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridinone - Halobenzene - Fluorobenzene - Benzenoid - Pyridine - Aryl halide - Aryl fluoride - Oxane - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Dialkyl ether - Ether - Oxacycle - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALOX5 Tclin Arachidonate 5-lipoxygenase (3 Activities)

Discover Target: ALOX5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 411.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 411.185 Da
• Monoisotopic Mass: 411.185 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 620.000
• 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