Tarazepide , CAS No.141374-81-4

CAS: 141374-81-4 Cat. No.: T1332135 PubChem CID: 10343641

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=C5N3CCCC5=CC=C4)C6=CC=CC=C6
• IUPAC Name: N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
• InChIKey: CZPILLBHPRAPCB-AREMUKBSSA-N
• INCHI: 1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1
• Isomere SMILES: CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=C5N3CCCC5=CC=C4)C6=CC=CC=C6
• Alternative CAS-Nummer: 141374-81-4
• PubChem CID: 10343641
• MeSH-Eintrag: N-((S)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-5,6-dihydro-4H-pyrrolo(3,2,1-ij)quinoline-2-carboxamide;tarazepide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Indolecarboxamides and derivatives 1,4-benzodiazepines Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Substituted pyrroles Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Indolecarboxamide derivative - Indolecarboxylic acid derivative - Benzodiazepine - 1,4-benzodiazepine - Indole - Indole or derivatives - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Ketimine - Carboxamide group - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Imine - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 448.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 448.19 Da
• Monoisotopic Mass: 448.19 Da
• Topological Polar Surface Area: 66.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 821.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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