C177H178F6N18O23 — CID 159911527
4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;formic acid;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 159911527) has the molecular formula C177H178F6N18O23 and a molecular weight of 3039.46 g/mol. Its IUPAC name is 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;formic acid;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
| Compound Name | 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;formic acid;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one |
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| PubChem CID | 159911527 |
| Molecular Formula | C177H178F6N18O23 |
| Molecular Weight | 3039.46 g/mol |
| Exact Mass | 3037.32 |
| IUPAC Name | 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;formic acid;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one |
| SMILES | C=C1CCC(N2Cc3c(OCc4ccc(CN5CC(C)(Oc6ccccc6)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccc(F)cc6)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccccc6)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)N1.O=CO |
| InChI | InChI=1S/C32H33N3O4.C31H30FN3O4.C31H30FN3O3.C31H31N3O4.C26H27F2N3O3.C25H25F2N3O3.CH2O2/c1-22-11-16-28(30(36)33-22)35-18-27-26(31(35)37)9-6-10-29(27)38-19-24-14-12-23(13-15-24)17-34-20-32(2,21-34)39-25-7-4-3-5-8-25;1-20-5-14-28(30(36)33-20)35-18-27-26(31(35)37)3-2-4-29(27)38-19-22-8-6-21(7-9-22)15-34-16-25(17-34)39-24-12-10-23(32)11-13-24;1-20-5-12-28(30(36)33-20)35-18-27-26(31(35)37)3-2-4-29(27)38-19-22-8-6-21(7-9-22)16-34-14-13-23-10-11-25(32)15-24(23)17-34;1-21-10-15-28(30(35)32-21)34-19-27-26(31(34)36)8-5-9-29(27)37-20-23-13-11-22(12-14-23)16-33-17-25(18-33)38-24-6-3-2-4-7-24;1-17-5-10-22(24(32)29-17)31-14-21-20(25(31)33)3-2-4-23(21)34-15-19-8-6-18(7-9-19)13-30-12-11-26(27,28)16-30;1-16-5-10-21(23(31)28-16)30-12-20-19(24(30)32)3-2-4-22(20)33-13-18-8-6-17(7-9-18)11-29-14-25(26,27)15-29;2-1-3/h3-10,12-15,28H,1,11,16-21H2,2H3,(H,33,36);2-4,6-13,25,28H,1,5,14-19H2,(H,33,36);2-4,6-11,15,28H,1,5,12-14,16-19H2,(H,33,36);2-9,11-14,25,28H,1,10,15-20H2,(H,32,35);2-4,6-9,22H,1,5,10-16H2,(H,29,32);2-4,6-9,21H,1,5,10-15H2,(H,28,31);1H,(H,2,3)/t;;28-;;;;/m..0..../s1 |
| InChIKey | NXFWSMABJCVWRZ-NIPDZETRSA-N |
| XLogP | 25.09 |
| TPSA | 436.27 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3039.46 |
| LogP ≤ 5 | 25.09 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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