A1EN1
Summary
| Name: | 2-azanyl-4-[6-chloranyl-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(5S,7R)-3-oxidanyl-1-adamantyl]methoxy]quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile |
| Formula: | C34 H34 Cl F N6 O2 Se |
| Formal charge: | 0 |
| Formula weight: | 692.084 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-4-[6-chloranyl-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(5~{S},7~{R})-3-oxidanyl-1-adamantyl]methoxy]quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H34ClFN6O2Se/c35-24-7-22-29(28(36)27(24)21-2-1-3-25-26(21)23(12-37)30(38)45-25)40-32(41-31(22)42-13-19-4-5-20(14-42)39-19)44-16-33-8-17-6-18(9-33)11-34(43,10-17)15-33/h1-3,7,17-20,39,43H,4-6,8-11,13-16,38H2/t17-,18+,19-,20+,33+,34- |
| InChIKey | InChI | 1.06 | MHRKBIZRFCHSLF-JFSCTVAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1[se]c2cccc(c3c(Cl)cc4c(nc(OCC56C[C@@H]7C[C@@H](CC(O)(C7)C5)C6)nc4c3F)N8C[C@@H]9CC[C@H](C8)N9)c2c1C#N |
| SMILES | CACTVS | 3.385 | Nc1[se]c2cccc(c3c(Cl)cc4c(nc(OCC56C[CH]7C[CH](CC(O)(C7)C5)C6)nc4c3F)N8C[CH]9CC[CH](C8)N9)c2c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OCC78C[C@H]9C[C@@H](C7)CC(C9)(C8)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CC9CC(C7)CC(C9)(C8)O)Cl |
