GMW
Summary
| Name: | (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one |
| Formula: | C37 H37 F N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 664.725 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | ACFBKRAWAGNCMP-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C(=CC2=C1C[C@@H](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7 |
| SMILES | CACTVS | 3.385 | CN1C(=O)C(=CC2=C1C[CH](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc4c3C[C@@H](CC5=C4C=C(C(=O)N5C)Nc6ccc(cn6)C(=O)N7CCOCC7)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc4c3CC(CC5=C4C=C(C(=O)N5C)Nc6ccc(cn6)C(=O)N7CCOCC7)O |
