85A
Summary
| Name: | 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE |
| Synonyms: | 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE |
| Formula: | C23 H22 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 479.919 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1H,10H-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc4NCc3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3 |
| SMILES | CACTVS | 3.341 | Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N |
| InChI | InChI | 1.03 | InChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32) |
| InChIKey | InChI | 1.03 | ZUEAHWHCYOLVEP-UHFFFAOYSA-N |
