Summary

IMPPAT Phytochemical identifier: IMPHY009488

Phytochemical name: 3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Synonymous chemical names:
n-acylphosphatidylethanolamine

External chemical identifiers:
CID:125085, ChEBI:125669, ZINC:ZINC000022048675

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Chemical structure information

SMILES:
Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1

InChI:
InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2

InChIKey:
OFOJSVPHSJPGKK-UHFFFAOYSA-N

DeepSMILES:
Ncccccc6))CCNCNCC5=O))CCNCC6))CCCC=O)cccccc6))F)))))))))))))cccccc6

Functional groups:
CN(C)C, cC(C)=O, cF, cN, cN1CC(=O)N(C)C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccccc1)CN2c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCCN1CCC2(CC1)C(O)N(CCC1CCCCC1)CN2C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCC2(CC1)C(C)C(CCC1CCCCC1)CC2C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.696

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Chemical structure download