2-[(4S,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
Formula:C17H18N2O3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4S,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is a drug-like molecule.
| MolName | 2-[(4S,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C17H18N2O3ClF3 |
| Smiles | O=C(C[C@@H]1N(CCCC2)[C@H]2COC1=O)Nc(cc(C(F)(F)F)cc1)c1Cl |
| InChI | InChI=1S/C17H18ClF3N2O3/c18-12-5-4-10(17(19,20)21)7-13(12)22-15(24)8-14-16(25)26-9-11-3-1-2-6-23(11)14/h4-5,7,11,14H,1-3,6,8-9H2,(H,22,24)/t11-,14+/m1/s1 |
| InChIK | CXOGZOMKXXPYDG-RISCZKNCSA-N |
| TotalMolweight | 390.788 |
| Molweight | 390.788 |
| MonoisotopicMass | 390.095804 |
| CLogP | 2.7584 |
| CLogS | -4.026 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 265.96 |
| Relative PSA | 0.1921 |
| PolarSurfaceArea | 58.64 |
| Druglikeness | -5.4332 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(4S,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide | 2 - 2-[(4S,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
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