Summary

IMPPAT Phytochemical identifier: IMPHY010451

Phytochemical name: (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

Synonymous chemical names:
vasicinone

External chemical identifiers:
CID:442935, ChEMBL:CHEMBL3120244, ChEBI:9936, ZINC:ZINC000100064968, FDASRS:G6T5819NXM, MolPort-039-338-135

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Chemical structure information

SMILES:
O[C@H]1CCn2c1nc1ccccc1c2=O

InChI:
InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1

InChIKey:
SDIVYZXRQHWCKF-VIFPVBQESA-N

DeepSMILES:
O[C@H]CCnc5ncccccc6c%10=O

Functional groups:
CO, c=O, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCN21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.133

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Chemical structure download