Fluorocarpamine
PubChem CID: 5317362
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| Compound Synonyms | Fluorocarpamine, CHEBI:229119, methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPYARVBMTFPVQA-OPWCFFJISA-N |
| Fcsp3 | 0.5 |
| Logs | -3.818 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.874 |
| Compound Name | Fluorocarpamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3256234 |
| Inchi | InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3-/t14?,16?,17-,20?/m1/s1 |
| Smiles | C/C=C\1/CN2CCC34C2CC1[C@@H](N3C5=CC=CC=C5C4=O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients