Summary

IMPPAT Phytochemical identifier: IMPHY008874

Phytochemical name: Arachin

Synonymous chemical names:
arachin

Chemical structure information

SMILES:
COC1=CC=C/C(=C2/Nc3ccccc3C(=N2)N2CCCCC2C)/C1=O

InChI:
InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+

InChIKey:
KTIOABYZDCQABV-CAPFRKAQSA-N

DeepSMILES:
COC=CC=C/C=C/Ncccccc6C=N/%10)NCCCCC6C))))))))))))))))/C6=O

Functional groups:
COC1=CC=C/C(=C2N=C(N(C)C)ccN2)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=CC1=C1N=C(N2CCCCC2)c2ccccc2N1

Scaffold Graph/Node level:
OC1CCCCC1C1NC2CCCCC2C(N2CCCCC2)N1

Scaffold Graph level:
CC1CCCCC1C1CC2CCCCC2C(C2CCCCC2)C1

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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: Benzodiazepine alkaloids

NP-Likeness score: 0.298

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Chemical structure download