(1R,9R,10R)-6-bromo-14-(3-chlorophenyl)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione
Formula:C19H16N2OBrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(1R,9R,10R)-6-bromo-14-(3-chlorophenyl)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione is not a drug-like molecule.
| MolName | (1R,9R,10R)-6-bromo-14-(3-chlorophenyl)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione |
| MolecularFormula | C19H16N2OBrClS |
| Smiles | S=C(N[C@H]1c(cc(cc2)Br)c2O[C@]23[C@@H]1CCC3)N2c1cc(Cl)ccc1 |
| InChI | InChI=1S/C19H16BrClN2OS/c20-11-6-7-16-14(9-11)17-15-5-2-8-19(15,24-16)23(18(25)22-17)13-4-1-3-12(21)10-13/h1,3-4,6-7,9-10,15,17H,2,5,8H2,(H,22,25)/t15-,17-,19+/m0/s1 |
| InChIK | LWZPLZNHNPFDOQ-VDZJLULYSA-N |
| TotalMolweight | 435.772 |
| Molweight | 435.772 |
| MonoisotopicMass | 433.985521 |
| CLogP | 5.316 |
| CLogS | -6.225 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 267.73 |
| Relative PSA | 0.198 |
| PolarSurfaceArea | 56.59 |
| Druglikeness | -3.2755 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,9R,10R)-6-bromo-14-(3-chlorophenyl)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione | 2 - (1R,9R,10R)-6-bromo-14-(3-chlorophenyl)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione
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