Summary

IMPPAT Phytochemical identifier: IMPHY013881

Phytochemical name: 2,3-Dihydro-3-hydroxypyrrolo(2,1-b)quinazolin-9(1H)-one hydrochloride

Synonymous chemical names:
vasicinone hydrochloride

External chemical identifiers:
CID:157315

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Chemical structure information

SMILES:
OC1CCn2c1nc1ccccc1c2=O.Cl

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

InChIKey:
OTGHVLOXEXHAKU-UHFFFAOYSA-N

DeepSMILES:
OCCCnc5ncccccc6c%10=O.Cl

Functional groups:
CO, Cl, 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: 0.125

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Chemical structure download