Summary

IMPPAT Phytochemical identifier: IMPHY004062

Phytochemical name: (2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one

Synonymous chemical names:
quinolone, quinolones

External chemical identifiers:
CID:3036108

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Chemical structure information

SMILES:
Fc1ccc(cc1)CCCN[C@@H]([C@@H](c1ccc(c(c1)O)O)O)C(=O)N1CCCC1

InChI:
InChI=1S/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1

InChIKey:
WMLMGUZNOSTCJX-LEWJYISDSA-N

DeepSMILES:
Fcccccc6))CCCN[C@@H][C@@H]cccccc6)O))O)))))O))C=O)NCCCC5

Functional groups:
CN(C)C(C)=O, CNC, CO, cF, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C(Cc1ccccc1)NCCCc1ccccc1)N1CCCC1

Scaffold Graph/Node level:
OC(C(CC1CCCCC1)NCCCC1CCCCC1)N1CCCC1

Scaffold Graph level:
CC(C1CCCC1)C(CCCCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: -0.315

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Chemical structure download