5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
Formula:C20H18N3OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is a drug-like molecule.
| MolName | 5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile |
| MolecularFormula | C20H18N3OFS |
| Smiles | N#Cc1cc(N2CCC3CC2)c3nc1SCCC(c(cc1)ccc1F)=O |
| InChI | InChI=1S/C20H18FN3OS/c21-16-3-1-13(2-4-16)18(25)7-10-26-20-15(12-22)11-17-19(23-20)14-5-8-24(17)9-6-14/h1-4,11,14H,5-10H2 |
| InChIK | VEEGRWFRRXJSFG-UHFFFAOYSA-N |
| TotalMolweight | 367.447 |
| Molweight | 367.447 |
| MonoisotopicMass | 367.11546 |
| CLogP | 3.6465 |
| CLogS | -5.5 |
| H Acceptors | 4 |
| TotalSurfaceArea | 273.44 |
| Relative PSA | 0.21434 |
| PolarSurfaceArea | 82.29 |
| Druglikeness | -1.3364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile | 2 - 5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
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