(6R)-6-(3-bromophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
Formula:C22H21N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6R)-6-(3-bromophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is a drug-like molecule.
| MolName | (6R)-6-(3-bromophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one |
| MolecularFormula | C22H21N2O2Br |
| Smiles | CCC(N([C@@H]1c2cccc(Br)c2)c(cccc2)c2NC(CCC2)=C1C2=O)=O |
| InChI | InChI=1S/C22H21BrN2O2/c1-2-20(27)25-18-11-4-3-9-16(18)24-17-10-6-12-19(26)21(17)22(25)14-7-5-8-15(23)13-14/h3-5,7-9,11,13,22,24H,2,6,10,12H2,1H3/t22-/m1/s1 |
| InChIK | OKUJJDNMJVPNGC-JOCHJYFZSA-N |
| TotalMolweight | 425.325 |
| Molweight | 425.325 |
| MonoisotopicMass | 424.078639 |
| CLogP | 4.5148 |
| CLogS | -5.49 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 284.63 |
| Relative PSA | 0.14436 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | -2.1158 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.37037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (6R)-6-(3-bromophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one | 2 - (6R)-6-(3-bromophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
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