Compound Identification
SMILES
CC1=CC(=O)OC2=C1C=CC(OC1=NC=NC3=C1C=NN3C1CCN(CC1)C(O)=O)=C2
InChIKey
InChIKey=ITXIVUGOCNRAFE-UHFFFAOYSA-N
Formula
C21H19N5O5
Mass
421.413
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Coumarins and derivatives
Alternative Parents
Diarylethers 1-benzopyrans Pyrazolo[3,4-d]pyrimidines Piperidinecarboxylic acids Phenol ethers Pyranones and derivatives Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Pyrazoles Lactones Carbamic acids Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Diaryl ether - Benzopyran - 1-benzopyran - Pyrazolo[3,4-d]pyrimidine - Piperidinecarboxylic acid - Pyrazolopyrimidine - Phenol ether - Pyranone - Benzenoid - Pyrimidine - Pyran - Piperidine - Pyrazole - Heteroaromatic compound - Azole - Carbamic acid - Carbamic acid derivative - Lactone - Azacycle - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
External Descriptors
Not available