61I
Summary
| Name: | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one |
| Formula: | C22 H21 Cl F N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 413.872 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one |
| OpenEye OEToolkits | 2.0.7 | 4-[[1-[[(6~{R})-1-chloranyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-yl]methylamino]-6-fluoranyl-chromen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1nccc2CC(Cc21)CN1CC(C1)CNC1=CC(=O)Oc2ccc(F)cc21 |
| InChI | InChI | 1.06 | InChI=1S/C22H21ClFN3O2/c23-22-17-6-13(5-15(17)3-4-25-22)10-27-11-14(12-27)9-26-19-8-21(28)29-20-2-1-16(24)7-18(19)20/h1-4,7-8,13-14,26H,5-6,9-12H2 |
| InChIKey | InChI | 1.06 | HCXCXUYRFPJWRR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2OC(=O)C=C(NCC3CN(C3)C[C@@H]4Cc5ccnc(Cl)c5C4)c2c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc2OC(=O)C=C(NCC3CN(C3)C[CH]4Cc5ccnc(Cl)c5C4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)C(=CC(=O)O2)NCC3CN(C3)C[C@@H]4Cc5ccnc(c5C4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)C(=CC(=O)O2)NCC3CN(C3)CC4Cc5ccnc(c5C4)Cl |
