(6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Formula:C26H23N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is a drug-like molecule.
| MolName | (6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one |
| MolecularFormula | C26H23N2O3Cl |
| Smiles | COc1cc([C@H]2Nc(cccc3)c3NC(C[C@@H](C3)c4ccccc4)=C2C3=O)cc(Cl)c1O |
| InChI | InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25+/m0/s1 |
| InChIK | OSQNVTKXOKFBHH-IVCQMTBJSA-N |
| TotalMolweight | 446.933 |
| Molweight | 446.933 |
| MonoisotopicMass | 446.13972 |
| CLogP | 4.8549 |
| CLogS | -5.819 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 325.92 |
| Relative PSA | 0.18121 |
| PolarSurfaceArea | 70.59 |
| Druglikeness | 1.9857 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one | 2 - (6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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