1-[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
Formula:C30H25N2O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is not a drug-like molecule.
| MolName | 1-[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone |
| MolecularFormula | C30H25N2O6F |
| Smiles | O=C(COc(cccc1)c1F)N(C(C1CCC2)c(cc3)cc4c3OCO4)N=C1/C2=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C30H25FN2O6/c31-22-6-1-2-7-23(22)35-15-28(34)33-30(20-9-11-25-27(14-20)39-17-37-25)21-5-3-4-19(29(21)32-33)12-18-8-10-24-26(13-18)38-16-36-24/h1-2,6-14,21,30H,3-5,15-17H2 |
| InChIK | BFRRWBZRGYATAW-UHFFFAOYSA-N |
| TotalMolweight | 528.535 |
| Molweight | 528.535 |
| MonoisotopicMass | 528.169666 |
| CLogP | 5.755 |
| CLogS | -7.088 |
| H Acceptors | 8 |
| TotalSurfaceArea | 378.42 |
| Relative PSA | 0.20638 |
| PolarSurfaceArea | 78.82 |
| Druglikeness | -0.70944 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4359 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone | 2 - 1-[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
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