Cycloclausenamide
PubChem CID: 13592842
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| Compound Synonyms | Cycloclausenamide, 103541-16-8, (1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one |
|---|---|
| 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 | CC1CC2C(C3CCCCC3)CC1C2C1CCCCC1 |
| Deep Smiles | O=CNC)[C@H][C@H][C@@H]5O[C@@H]5cccccc6)))))))))cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Oxazinanes |
| Scaffold Graph Node Level | OC1NC2C(C3CCCCC3)OC1C2C1CCCCC1 |
| Classyfire Subclass | Morpholines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO2 |
| Scaffold Graph Node Bond Level | O=C1NC2C(c3ccccc3)OC1C2c1ccccc1 |
| Inchi Key | QVGJMLNUOQHRAS-TWMKSMIVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cycloclausenamide |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, COC |
| Compound Name | Cycloclausenamide |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m1/s1 |
| Smiles | CN1[C@H]2[C@H]([C@@H](C1=O)O[C@@H]2C3=CC=CC=C3)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138