9GR
Summary
| Name: | 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile |
| Formula: | C22 H20 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 421.88 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-4-[[(2~{R})-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[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/C22H20ClN5O2/c1-28-18-5-4-13(26-17-6-8-25-21(23)15(17)11-24)10-14(18)19-20(22(28)29)30-9-7-16(27-19)12-2-3-12/h4-6,8,10,12,16,27H,2-3,7,9H2,1H3,(H,25,26)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | YYUZEYWEXPZHOG-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C2=C(N[C@H](CCO2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)C2=C(N[CH](CCO2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C3=C(C1=O)OCC[C@@H](N3)C4CC4)Nc5ccnc(c5C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C3=C(C1=O)OCCC(N3)C4CC4)Nc5ccnc(c5C#N)Cl |
