Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]- , CAS No.310415-30-6

CAS: 310415-30-6 Cat. No.: E669139 Molecular Weight: 456.5

Synonyms

Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]- | 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone | Cambridge id 6042727 | NEFFMZJKQNSKMQ-UHFFFAOYSA-N | BDBM50265096 | PD119104 | SR-010

Storage

Room temperature

Specifications

Synonyms

Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]- | 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone | Cambridge id 6042727 | NEFFMZJKQNSKMQ-UHFFFAOYSA-N | BDBM50265096 | PD119104 | SR-010

Storage

Room temperature

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)F
• IUPAC Name: 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
• InChIKey: NEFFMZJKQNSKMQ-UHFFFAOYSA-N
• INCHI: 1S/C23H25FN4O5/c1-16(29)17-2-4-22(20(24)14-17)25-6-8-27(9-7-25)23(30)19-15-18(28(31)32)3-5-21(19)26-10-12-33-13-11-26/h2-5,14-15H,6-13H2,1H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)F
• Molecular Weight: 456.5
• Reaxy-Rn: 12215345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12215345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperazines Phenylmorpholines N-arylpiperazines 2-aminobenzamides Anthranilamides Acetophenones Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Amino acids and derivatives Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylmorpholine - Phenylpiperazine - N-arylpiperazine - Anthranilamide - 2-aminobenzamide - Aminobenzoic acid or derivatives - Aminobenzamide - Acetophenone - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Aryl alkyl ketone - Dialkylarylamine - Halobenzene - Fluorobenzene - Morpholine - Benzenoid - Aryl halide - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Aryl fluoride - Oxazinane - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - C-nitro compound - Organic nitro compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Amine - Organic oxide - Organonitrogen compound - Organic salt - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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)

SLC6A9 Tchem Sodium- and chloride-dependent glycine transporter 1 (1 Activities)

Discover Target: SLC6A9

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

SLC6A5 Tchem Glycine transporter 2 (697 Activities)

Discover Target: SLC6A5

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

Associated Targets(non-human)

Slc6a9 Glycine transporter 1 (255 Activities)

Discover Target: Slc6a9

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 456.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 456.181 Da
• Monoisotopic Mass: 456.181 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 720.000
• 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