A1CBZ
Summary
| Name: | (6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one |
| Formula: | C24 H20 F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 478.451 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6R,13R,14S)-1-(difluoromethoxy)-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-5(14H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S})-18-[bis(fluoranyl)methoxy]-5-[2-(2-oxidanylpropan-2-yl)pyrimidin-5-yl]-2,4,9,12-tetrazapentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{14,19}]icosa-3,5,7,9,14,16,18-heptaen-13-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2c(OC(F)F)cccc2C4=O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H20F2N6O3/c1-24(2,34)22-27-8-12(9-28-22)14-6-7-15-20(30-14)32-16-10-31(11-18(32)29-15)21(33)13-4-3-5-17(19(13)16)35-23(25)26/h3-9,16,23,34H,10-11H2,1-2H3/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | PQIYTIQOQHGRFX-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N@]5C[C@@H](n4c3n2)c6c(OC(F)F)cccc6C5=O |
| SMILES | CACTVS | 3.385 | CC(C)(O)c1ncc(cn1)c2ccc3nc4C[N]5C[CH](n4c3n2)c6c(OC(F)F)cccc6C5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5C[C@@H]4c6c(cccc6OC(F)F)C5=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ncc(cn1)c2ccc3c(n2)n4c(n3)CN5CC4c6c(cccc6OC(F)F)C5=O)O |
