Asperlicin D , CAS No.93413-07-1

CAS: 93413-07-1 Cat. No.: A990292 분자식: C₂₅H₁₈N₄O₂ 분자량: 406.400

Storage

Room temperature

사양

보관 조건

Room temperature

작업 유형

ANTAGONIST

이름과 식별자

정식 스마일

C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)NC4=CC=CC=C4C5=NC6=CC=CC=C6C(=O)N35

IUPAC Name

(7S)-7-(1H-indol-3-ylmethyl)-5,7-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione

InChIKey

TTYFXJZDLYVOTG-QFIPXVFZSA-N

INCHI

1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1

분자량

406.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrimidodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrimidodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidodiazepines
• Alternative Parents: 1,4-benzodiazepines Quinazolines 3-alkylindoles Pyrimidones Substituted pyrroles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Pyrimidodiazepine - 1,4-benzodiazepine - Quinazoline - 3-alkylindole - Indole - Indole or derivatives - Pyrimidone - Benzenoid - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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

• 분자량: 406.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 406.143 Da
• Monoisotopic Mass: 406.143 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 767.000
• 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