9IH
Summary
| Name: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile |
| Formula: | C22 H18 Cl F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 457.86 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-4-[[(2~{S})-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H18ClF2N5O2/c1-30-16-5-4-12(28-15-6-7-27-20(23)14(15)9-26)8-13(16)17-18(21(30)31)32-10-22(24,25)19(29-17)11-2-3-11/h4-8,11,19,29H,2-3,10H2,1H3,(H,27,28)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | NDXNRYJTYFEIAB-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl |
