1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one
PubChem CID: 503962
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| Compound Synonyms | 1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRUCKXSOLUNHPH-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.023 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.871 |
| Compound Name | 1,2-Dimethoxy-6-methyl-5,7,8,15-tetrahydro-6H-benzo[c][1,3]dioxolo[4',5':4,5]benzo[1,2-g]azecin-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.16687428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-13-8-19-20(27-12-26-19)10-15(13)17(23)9-16-14(11-22)4-5-18(24-2)21(16)25-3/h4-5,8,10H,6-7,9,11-12H2,1-3H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients