A1B77
Summary
| Name: | 7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one |
| Formula: | C21 H22 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 379.431 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one |
| OpenEye OEToolkits | 3.1.0.0 | 7-[(dimethylamino)methyl]-8-fluoranyl-5-methyl-3-[(6-methylpyridin-2-yl)methyl]pyridazino[4,5-b]indol-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)Cc1cc2c(cc1F)c1C=NN(Cc3cccc(C)n3)C(=O)c1n2C |
| InChI | InChI | 1.06 | InChI=1S/C21H22FN5O/c1-13-6-5-7-15(24-13)12-27-21(28)20-17(10-23-27)16-9-18(22)14(11-25(2)3)8-19(16)26(20)4/h5-10H,11-12H2,1-4H3 |
| InChIKey | InChI | 1.06 | PJKMPULWTGCGAQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F |
| SMILES | CACTVS | 3.385 | CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2 |
