Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005959

Phytochemical name: Fluorocarpamine-N-oxide

Synonymous chemical names:
fluorocarpamine-n-oxide, Fluorocarpamine N-oxide

External chemical identifiers:
CID:CID_6442964

---

Chemical structure information

SMILES:
COC(=O)C1C2CC3C4(N1c1ccccc1C4=O)CC[N+]3(C/C/2=C\C)[O-]

InChI:
InChI=1S/C20H22N2O4/c1-3-12-11-22(25)9-8-20-16(22)10-14(12)17(19(24)26-2)21(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+

InChIKey:
IARXKEXPNHDQQC-KGVSQERTSA-N

DeepSMILES:
COC=O)CCCCCN6cccccc6C9=O)))))))))CC[N+]5C/C/9=C\C))))[O-]

Functional groups:
COC(C)=O, cN(C)C, cC(=O)C, C[N+]([O-])(C)C, C/C=C(/C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24

Scaffold Graph/Node level:
CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24

Scaffold Graph level:
CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24

---

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-Likeness score: 1.514

---

Chemical structure download