(1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione
Formula:C16H15N3O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione is a drug-like molecule.
| MolName | (1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione |
| MolecularFormula | C16H15N3O5 |
| Smiles | O[C@H]([C@@H]1O[C@@H]1C([C@H]1CC2)=O)[C@@H]1N(C(N1c3ccccc3)=O)N2C1=O |
| InChI | InChI=1S/C16H15N3O5/c20-11-9-6-7-17-15(22)18(8-4-2-1-3-5-8)16(23)19(17)10(9)12(21)14-13(11)24-14/h1-5,9-10,12-14,21H,6-7H2/t9-,10+,12+,13+,14-/m0/s1 |
| InChIK | PYUSHHHGMCBLKG-HNTFPEDGSA-N |
| TotalMolweight | 329.311 |
| Molweight | 329.311 |
| MonoisotopicMass | 329.101172 |
| CLogP | -1.0745 |
| CLogS | -2.948 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 217.43 |
| Relative PSA | 0.37033 |
| PolarSurfaceArea | 93.69 |
| Druglikeness | 4.8631 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione | 2 - (1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione
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