(7R)-3,5,5,7,11,11,13-heptamethyl-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,9-trien-12-one
PubChem CID: 145959582
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| Compound Synonyms | CHEMBL4164867 |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-3,5,5,7,11,11,13-heptamethyl-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,9-trien-12-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C18H26N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLFDYOZXOZHQAY-SFHVURJKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (7R)-3,5,5,7,11,11,13-heptamethyl-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,9-trien-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 286.205 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1088978000000003 |
| Inchi | InChI=1S/C18H26N2O/c1-10-13-12(20-17(5,6)15(10)21)8-18(7)9-16(3,4)19-11(2)14(13)18/h19H,8-9H2,1-7H3/t18-/m0/s1 |
| Smiles | CC1=C2C(=NC(C1=O)(C)C)C[C@@]3(C2=C(NC(C3)(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients