(-)-Cyclopenin , CAS No.20007-87-8

CAS: 20007-87-8 Cat. No.: C1022816 분자식: C₁₇H₁₄N₂O₃ 분자량: 294.3 PubChem CID: 271117

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4
• IUPAC Name: 4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
• InChIKey: APLKWZASYUZSBL-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)
• 이성체 SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4
• PubChem CID: 271117
• 분자량: 294.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Oxacyclic compounds Epoxides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxirane - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

화학 및 물리적 특성

• 발화점(°F): Not applicable
• 발화점(°C): Not applicable
• 분자량: 294.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 294.1 Da
• Monoisotopic Mass: 294.1 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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