(8R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
PubChem CID: 365099
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2(C1)C1CCCC31 |
| Np Classifier Class | Quinolizidine alkaloids, Simple indole alkaloids |
| Deep Smiles | O=CC=CCO5)C[C@H]C=C6))NC5CCC5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCN31 |
| Inchi Key | NBGOALXYAZVRPS-BMQDGWLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-norsecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C |
| Compound Name | (8R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO2/c14-11-6-8-3-4-9-7-12(8,15-11)10-2-1-5-13(9)10/h3-4,6,9-10H,1-2,5,7H2/t9-,10?,12?/m0/s1 |
| Smiles | C1CC2C34C[C@@H](N2C1)C=CC3=CC(=O)O4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tryptophan alkaloids |
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FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Reference:ISBN:9788185042145