2,11-Dimethoxy-1,2,4,5,7,8,12b,12c-octahydroindolo[7,1-ab][3]benzazepine
PubChem CID: 5315983
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| Compound Synonyms | DTXSID00950334, 2,11-Dimethoxy-1,2,4,5,7,8,12b,12c-octahydroindolo[7,1-ab][3]benzazepine |
|---|---|
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dimethoxy-10-azatetracyclo[8.6.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYXQAPQPXZLQHR-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.155 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.791 |
| Compound Name | 2,11-Dimethoxy-1,2,4,5,7,8,12b,12c-octahydroindolo[7,1-ab][3]benzazepine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.018127971428571 |
| Inchi | InChI=1S/C18H23NO2/c1-20-14-4-3-12-5-7-19-8-6-13-9-15(21-2)11-17(18(13)19)16(12)10-14/h3-4,9-10,15,17-18H,5-8,11H2,1-2H3 |
| Smiles | COC1CC2C3C(=C1)CCN3CCC4=C2C=C(C=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients