A1CI6
Summary
| Name: | Icotinib |
| Synonyms: | N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine |
| Formula: | C22 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 391.42 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19}]icosa-1(12),13,15,17,19-pentaen-18-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C#Cc1cc(ccc1)Nc1ncnc2cc3OCCOCCOCCOc3cc21 |
| InChI | InChI | 1.06 | InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) |
| InChIKey | InChI | 1.06 | QQLKULDARVNMAL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1 |
| SMILES | CACTVS | 3.385 | C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C#Cc1cccc(c1)Nc2c3cc4c(cc3ncn2)OCCOCCOCCO4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C#Cc1cccc(c1)Nc2c3cc4c(cc3ncn2)OCCOCCOCCO4 |
