Fluorocarpamine-N-oxide
PubChem CID: 6442964
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Fluorocarpamine-N-oxide, 88746-40-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCCCCN6cccccc6C9=O)))))))))CC[N+]5C/C/9=CC))))[O-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (12Z)-12-ethylidene-14-oxido-2-oxo-9-aza-14-azoniapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O4 |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IARXKEXPNHDQQC-KGVSQERTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.673 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.55 |
| Synonyms | fluorocarpamine n-oxide, fluorocarpamine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, C[N+](C)(C)[O-], cC(C)=O, cN(C)C |
| Compound Name | Fluorocarpamine-N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.065186430769231 |
| 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+ |
| Smiles | C/C=C/1\C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC)[O-] |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all