(2E)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
Formula:C25H22N5O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2E)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is a drug-like molecule.
| MolName | (2E)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one |
| MolecularFormula | C25H22N5O3F |
| Smiles | O=C(CN(c(cccc1)c1O/C1=C/c(cccc2)c2F)C1=O)N(CC1)CCN1c1ncccn1 |
| InChI | InChI=1S/C25H22FN5O3/c26-19-7-2-1-6-18(19)16-22-24(33)31(20-8-3-4-9-21(20)34-22)17-23(32)29-12-14-30(15-13-29)25-27-10-5-11-28-25/h1-11,16H,12-15,17H2 |
| InChIK | FSYHACCLDISGKQ-UHFFFAOYSA-N |
| TotalMolweight | 459.48 |
| Molweight | 459.48 |
| MonoisotopicMass | 459.170668 |
| CLogP | 2.6951 |
| CLogS | -4.176 |
| H Acceptors | 8 |
| TotalSurfaceArea | 339.56 |
| Relative PSA | 0.20223 |
| PolarSurfaceArea | 78.87 |
| Druglikeness | 5.7245 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (2E)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one | 2 - (2E)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
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