DJ8
Summary
| Name: | 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea |
| Formula: | C25 H25 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 492.957 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H25ClN6O3/c1-16-12-19(26)4-2-18(16)14-28-25(33)30-21-5-3-17-13-22(21)35-11-10-34-9-7-27-23-6-8-32-24(31-23)20(17)15-29-32/h2-6,8,12-13,15H,7,9-11,14H2,1H3,(H,27,31)(H2,28,30,33) |
| InChIKey | InChI | 1.06 | SMEVONJPJBGLLE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4 |
| SMILES | CACTVS | 3.385 | Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4)Cl |
