Summary

IMPPAT Phytochemical identifier: IMPHY007999

Phytochemical name: Homofluorodaturatine

Synonymous chemical names:
homofluorodaturatine

External chemical identifiers:
CID:12906687

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Chemical structure information

SMILES:
O=C1C=Cc2c(=C1)n1CCCC(=O)C3=c1c2CCN3

InChI:
InChI=1S/C15H14N2O2/c18-9-3-4-10-11-5-6-16-14-13(19)2-1-7-17(15(11)14)12(10)8-9/h3-4,8,16H,1-2,5-7H2

InChIKey:
IDUOEQBMSXEDBW-UHFFFAOYSA-N

DeepSMILES:
O=CC=Ccc=C6)nCCCC=O)C=c7c%10CCN6

Functional groups:
CC(C)=O, CNC, cC=CC(C)=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c3c4n(c2=C1)CCCC(=O)C=4NCC3

Scaffold Graph/Node level:
OC1CCC2C3CCNC4C(O)CCCN(C2C1)C34

Scaffold Graph level:
CC1CCC2C(C1)C1CCCC(C)C3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrroloazepines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: 0.87

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Chemical structure download