(6R,9S)-6-(5-chlorothiophen-2-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Formula:C25H23N2O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6R,9S)-6-(5-chlorothiophen-2-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is not a drug-like molecule.
| MolName | (6R,9S)-6-(5-chlorothiophen-2-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one |
| MolecularFormula | C25H23N2O3ClS |
| Smiles | COc(ccc([C@H](C1)CC(Nc(cccc2)c2N[C@H]2c(s3)ccc3Cl)=C2C1=O)c1)c1OC |
| InChI | InChI=1S/C25H23ClN2O3S/c1-30-20-8-7-14(13-21(20)31-2)15-11-18-24(19(29)12-15)25(22-9-10-23(26)32-22)28-17-6-4-3-5-16(17)27-18/h3-10,13,15,25,27-28H,11-12H2,1-2H3/t15-,25-/m0/s1 |
| InChIK | YXXKGOBXKXZGPI-MQNRADLISA-N |
| TotalMolweight | 466.988 |
| Molweight | 466.988 |
| MonoisotopicMass | 466.11179 |
| CLogP | 5.2019 |
| CLogS | -6.16 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 337.77 |
| Relative PSA | 0.22595 |
| PolarSurfaceArea | 87.83 |
| Druglikeness | 3.4265 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (6R,9S)-6-(5-chlorothiophen-2-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one | 2 - (6R,9S)-6-(5-chlorothiophen-2-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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