(2R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID: 5321390
Connections displayed (default: 10).
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| Topological Polar Surface Area | 23.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C15H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAGFPTSOPGCENQ-KLNSDEMFSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (2R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 246.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4509947999999993 |
| Inchi | InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12?,13-,15?/m1/s1 |
| Smiles | C1C[C@@H]2CN3[C@H](CC=CC3=O)C4C2N(C1)CCC4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sophora Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients