C131H146ClF7N14O14 — CID 161156521
5-chloro-3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[3-[2-(2-fluorophenoxy)ethyl]azetidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[4-[2-(2-fluorophenyl)ethyl]-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid (PubChem CID 161156521) has the molecular formula C131H146ClF7N14O14 and a molecular weight of 2309.13 g/mol. Its IUPAC name is 5-chloro-3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[3-[2-(2-fluorophenoxy)ethyl]azetidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[4-[2-(2-fluorophenyl)ethyl]-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid.
| Compound Name | 5-chloro-3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[3-[2-(2-fluorophenoxy)ethyl]azetidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[4-[2-(2-fluorophenyl)ethyl]-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid |
|---|---|
| PubChem CID | 161156521 |
| Molecular Formula | C131H146ClF7N14O14 |
| Molecular Weight | 2309.13 g/mol |
| Exact Mass | 2307.07 |
| IUPAC Name | 5-chloro-3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[3-[2-(2-fluorophenoxy)ethyl]azetidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[4-[2-(2-fluorophenyl)ethyl]-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid |
| SMILES | Cc1ccccc1OCC1(CCc2ccccc2F)CCN(Cc2ccc[nH]c2=O)CC1.O=C(O)C(=O)O.O=c1[nH]cc(Cl)cc1CN1CC2CCCC(C1)C2/C=C/c1ccccc1F.O=c1[nH]cccc1CN1CC2CCCC(C1)C2/C=C/c1ccccc1F.O=c1[nH]cccc1CN1CCC(CCc2ccccc2F)(COc2ccccc2F)CC1.O=c1[nH]ccnc1CN1CC(CCOc2ccccc2F)C1.O=c1[nH]ccnc1CN1CCC(COc2ccccc2F)C1 |
| InChI | InChI=1S/C27H31FN2O2.C26H28F2N2O2.C22H24ClFN2O.C22H25FN2O.2C16H18FN3O2.C2H2O4/c1-21-7-2-5-11-25(21)32-20-27(13-12-22-8-3-4-10-24(22)28)14-17-30(18-15-27)19-23-9-6-16-29-26(23)31;27-22-8-2-1-6-20(22)11-12-26(19-32-24-10-4-3-9-23(24)28)13-16-30(17-14-26)18-21-7-5-15-29-25(21)31;23-19-10-18(22(27)25-11-19)14-26-12-16-5-3-6-17(13-26)20(16)9-8-15-4-1-2-7-21(15)24;23-21-9-2-1-5-16(21)10-11-20-17-6-3-7-18(20)14-25(13-17)15-19-8-4-12-24-22(19)26;17-13-3-1-2-4-15(13)22-11-12-5-8-20(9-12)10-14-16(21)19-7-6-18-14;17-13-3-1-2-4-15(13)22-8-5-12-9-20(10-12)11-14-16(21)19-7-6-18-14;3-1(4)2(5)6/h2-11,16H,12-15,17-20H2,1H3,(H,29,31);1-10,15H,11-14,16-19H2,(H,29,31);1-2,4,7-11,16-17,20H,3,5-6,12-14H2,(H,25,27);1-2,4-5,8-12,17-18,20H,3,6-7,13-15H2,(H,24,26);2*1-4,6-7,12H,5,8-11H2,(H,19,21);(H,3,4)(H,5,6)/b;;9-8+;11-10+;;; |
| InChIKey | XRIYEWNXRBSZGT-IKOSVQLISA-N |
| XLogP | 21.64 |
| TPSA | 353.90 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2309.13 |
| LogP ≤ 5 | 21.64 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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