CTU
Summary
| Name: | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one |
| Formula: | C29 H22 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 528.961 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+ |
| InChIKey | InChI | 1.03 | YMJQPWIALYBIJM-MFKUBSTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(/C1=NOC(=O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc\27 |
| SMILES | CACTVS | 3.385 | CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=C1c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(=O)N7 |
