A1CB0
Summary
| Name: | (6R,13R,14R)-10-fluoro-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: | C23 H19 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 430.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6R,13R,14R)-10-fluoro-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})-6-fluoranyl-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)c2ccccc2C4=O)cc1F |
| InChI | InChI | 1.06 | InChI=1S/C23H19FN6O2/c1-23(2,32)22-25-8-12(9-26-22)19-15(24)7-16-20(28-19)30-17-10-29(11-18(30)27-16)21(31)14-6-4-3-5-13(14)17/h3-9,17,32H,10-11H2,1-2H3/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | VPMAXCQXHCHKNY-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1ncc(cn1)c2nc3n4[C@@H]5C[N@](Cc4nc3cc2F)C(=O)c6ccccc56 |
| SMILES | CACTVS | 3.385 | CC(C)(O)c1ncc(cn1)c2nc3n4[CH]5C[N](Cc4nc3cc2F)C(=O)c6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5C[C@@H]4c6ccccc6C5=O)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ncc(cn1)c2c(cc3c(n2)n4c(n3)CN5CC4c6ccccc6C5=O)F)O |
