[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C28H21N3O5ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C28H21N3O5ClF |
| Smiles | O=C(COC(c1c(CC/C2=C\c(c(F)ccc3)c3Cl)c2nc2ccccc12)=O)NC(NCc1ccco1)=O |
| InChI | InChI=1S/C28H21ClFN3O5/c29-21-7-3-8-22(30)20(21)13-16-10-11-19-25(18-6-1-2-9-23(18)32-26(16)19)27(35)38-15-24(34)33-28(36)31-14-17-5-4-12-37-17/h1-9,12-13H,10-11,14-15H2,(H2,31,33,34,36) |
| InChIK | KBENXHXWEKZQBT-UHFFFAOYSA-N |
| TotalMolweight | 533.942 |
| Molweight | 533.942 |
| MonoisotopicMass | 533.115377 |
| CLogP | 4.4372 |
| CLogS | -6.954 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 390.02 |
| Relative PSA | 0.24901 |
| PolarSurfaceArea | 110.53 |
| Druglikeness | 1.7062 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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