(4Z)-2-(4-bromophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one
Formula:C21H18N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-(4-bromophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-2-(4-bromophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one |
| MolecularFormula | C21H18N3O3Br |
| Smiles | O=C1OC(c(cc2)ccc2Br)=N/C1=C\N(CC(C1)CN23)CC1C3=CC=CC2=O |
| InChI | InChI=1S/C21H18BrN3O3/c22-16-6-4-14(5-7-16)20-23-17(21(27)28-20)12-24-9-13-8-15(11-24)18-2-1-3-19(26)25(18)10-13/h1-7,12-13,15H,8-11H2 |
| InChIK | PVOKFBKEUAOBAN-UHFFFAOYSA-N |
| TotalMolweight | 440.296 |
| Molweight | 440.296 |
| MonoisotopicMass | 439.053153 |
| CLogP | 1.8183 |
| CLogS | -3.965 |
| H Acceptors | 6 |
| TotalSurfaceArea | 282.92 |
| Relative PSA | 0.19331 |
| PolarSurfaceArea | 62.21 |
| Druglikeness | 1.7548 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (4Z)-2-(4-bromophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one | 2 - (4Z)-2-(4-bromophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off