(12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione
PubChem CID: 101094502
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(C)C3CCC(C4CCCCC4C1)C23 |
| Deep Smiles | CC[C@]CCC=O)Ncc-cc9nC=O)CC%13)))cc5)))))cccc6 |
| Heavy Atom Count | 23.0 |
| Scaffold Graph Node Level | OC1CCC2CCC(O)N3CCC(C4CCCCC4N1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC(=O)n3ccc(c32)-c2ccccc2N1 |
| Inchi Key | TXWKUWXSHGUINF-LJQANCHMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-oxorhazinilam |
| Esol Class | Soluble |
| Functional Groups | cNC(C)=O, cn(c)C(C)=O |
| Compound Name | (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione |
| Exact Mass | 308.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.152 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/t19-/m1/s1 |
| Smiles | CC[C@]12CCC(=O)NC3=CC=CC=C3C4=C1N(C=C4)C(=O)CC2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7