(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Formula:C28H28N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is a drug-like molecule.
| MolName | (6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one |
| MolecularFormula | C28H28N2O5 |
| Smiles | COc(ccc([C@@H](C1)CC(Nc(cccc2)c2N[C@@H]2c(cc3)cc(OC)c3O)=C2C1=O)c1)c1OC |
| InChI | InChI=1S/C28H28N2O5/c1-33-24-11-9-16(14-26(24)35-3)18-12-21-27(23(32)13-18)28(17-8-10-22(31)25(15-17)34-2)30-20-7-5-4-6-19(20)29-21/h4-11,14-15,18,28-31H,12-13H2,1-3H3/t18-,28-/m1/s1 |
| InChIK | XZWLZKXIAWPSPH-KWMCUTETSA-N |
| TotalMolweight | 472.539 |
| Molweight | 472.539 |
| MonoisotopicMass | 472.199823 |
| CLogP | 4.1089 |
| CLogS | -5.119 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 355.02 |
| Relative PSA | 0.22269 |
| PolarSurfaceArea | 89.05 |
| Druglikeness | 1.9118 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one | 2 - (6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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