[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
Formula:C20H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate |
| MolecularFormula | C20H20N4O4 |
| Smiles | C=C([C@@H](C(COC(c(cc1)cc(N=C2N3CCCCC2)c1C3=O)=O)=O)C#N)N |
| InChI | InChI=1S/C20H20N4O4/c1-12(22)15(10-21)17(25)11-28-20(27)13-6-7-14-16(9-13)23-18-5-3-2-4-8-24(18)19(14)26/h6-7,9,15H,1-5,8,11,22H2/t15-/m0/s1 |
| InChIK | PATMNMRDTQUVKJ-HNNXBMFYSA-N |
| TotalMolweight | 380.403 |
| Molweight | 380.403 |
| MonoisotopicMass | 380.148456 |
| CLogP | 1.2743 |
| CLogS | -3.756 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 290.82 |
| Relative PSA | 0.31982 |
| PolarSurfaceArea | 125.85 |
| Druglikeness | -6.4489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate | 2 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
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