5,6-diamino-8-(azepan-1-yl)-3-(4-fluorophenyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
Formula:C23H23N7OF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5,6-diamino-8-(azepan-1-yl)-3-(4-fluorophenyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is a drug-like molecule.
| MolName | 5,6-diamino-8-(azepan-1-yl)-3-(4-fluorophenyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile |
| MolecularFormula | C23H23N7OF |
| Smiles | Nc(c1c(N)[nH+]c2N3CCCCCC3)nc(N(C(C3)=O)c(cc4)ccc4F)c3c1c2C#N |
| InChI | InChI=1S/C23H22FN7O/c24-13-5-7-14(8-6-13)31-17(32)11-15-18-16(12-25)22(30-9-3-1-2-4-10-30)28-20(26)19(18)21(27)29-23(15)31/h5-8H,1-4,9-11H2,(H2,26,28)(H2,27,29)/p+1 |
| InChIK | DKZLAMAOGAFZND-UHFFFAOYSA-O |
| TotalMolweight | 432.482 |
| Molweight | 432.482 |
| MonoisotopicMass | 432.194811 |
| CLogP | 1.3209 |
| CLogS | -8.62 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 306.94 |
| Relative PSA | 0.24503 |
| PolarSurfaceArea | 126.41 |
| Druglikeness | -6.81 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 5,6-diamino-8-(azepan-1-yl)-3-(4-fluorophenyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-8-(azepan-1-yl)-3-(4-fluorophenyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
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