C198H176Br2F6N40O16 — CID 167643880
bis(3-bromopiperidine-2,6-dione);6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-[6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167643880) has the molecular formula C198H176Br2F6N40O16 and a molecular weight of 3645.65 g/mol. Its IUPAC name is bis(3-bromopiperidine-2,6-dione);6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-[6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
| Compound Name | bis(3-bromopiperidine-2,6-dione);6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-[6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 167643880 |
| Molecular Formula | C198H176Br2F6N40O16 |
| Molecular Weight | 3645.65 g/mol |
| Exact Mass | 3641.25 |
| IUPAC Name | bis(3-bromopiperidine-2,6-dione);6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-[6-[[3-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[5-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
| SMILES | O=C1CCC(Br)C(=O)N1.O=C1CCC(Br)C(=O)N1.[C-]#[N+]c1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)n3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccn(Cc4ccc5c6c(cccc46)C(=O)N5Cc4ccc(OC)cc4)n3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccnn3Cc3ccc4c5c(cccc35)C(=O)N4)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccnn3Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccnn3Cc3ccc4c5c(cccc35)C(=O)N4Cc3ccc(OC)cc3)CC2)c(F)c1 |
| InChI | InChI=1S/2C35H31FN6O2.2C32H28FN7O3.2C27H23FN6O.2C5H6BrNO2/c1-37-26-9-13-32(31(36)20-26)40-18-16-39(17-19-40)23-27-14-15-41(38-27)22-25-8-12-33-34-29(25)4-3-5-30(34)35(43)42(33)21-24-6-10-28(44-2)11-7-24;1-37-26-9-13-32(31(36)20-26)40-18-16-39(17-19-40)23-27-14-15-38-42(27)22-25-8-12-33-34-29(25)4-3-5-30(34)35(43)41(33)21-24-6-10-28(44-2)11-7-24;1-34-21-6-8-26(25(33)17-21)38-15-13-37(14-16-38)19-22-11-12-39(36-22)18-20-5-7-27-30-23(20)3-2-4-24(30)32(43)40(27)28-9-10-29(41)35-31(28)42;1-34-21-6-8-26(25(33)17-21)38-15-13-37(14-16-38)19-22-11-12-35-39(22)18-20-5-7-27-30-23(20)3-2-4-24(30)32(43)40(27)28-9-10-29(41)36-31(28)42;1-29-19-6-8-25(23(28)15-19)33-13-11-32(12-14-33)17-20-9-10-34(31-20)16-18-5-7-24-26-21(18)3-2-4-22(26)27(35)30-24;1-29-19-6-8-25(23(28)15-19)33-13-11-32(12-14-33)17-20-9-10-30-34(20)16-18-5-7-24-26-21(18)3-2-4-22(26)27(35)31-24;2*6-3-1-2-4(8)7-5(3)9/h2*3-15,20H,16-19,21-23H2,2H3;2-8,11-12,17,28H,9-10,13-16,18-19H2,(H,35,41,42);2-8,11-12,17,28H,9-10,13-16,18-19H2,(H,36,41,42);2-10,15H,11-14,16-17H2,(H,30,35);2-10,15H,11-14,16-17H2,(H,31,35);2*3H,1-2H2,(H,7,8,9) |
| InChIKey | POFKZHCQLLPXIM-UHFFFAOYSA-N |
| XLogP | 29.95 |
| TPSA | 514.54 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 262 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3645.65 |
| LogP ≤ 5 | 29.95 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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