C101H81Br2Cl8F4N11O12 — CID 165060775
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 165060775) has the molecular formula C101H81Br2Cl8F4N11O12 and a molecular weight of 2160.25 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.
| Compound Name | 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 165060775 |
| Molecular Formula | C101H81Br2Cl8F4N11O12 |
| Molecular Weight | 2160.25 g/mol |
| Exact Mass | 2153.19 |
| IUPAC Name | 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide |
| SMILES | C=C(C)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1.CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1.NC(=O)C1(COC2(c3ccc(Cl)cc3)c3c(F)cc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1.O=C1c2cc(Br)cc(F)c2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1 |
| InChI | InChI=1S/C28H26Cl2FN3O4.C28H24Cl2FN3O3.C25H19BrCl2FN3O3.C20H12BrCl2FN2O2/c1-26(2,37)17-11-21-23(22(31)12-17)28(16-3-5-18(29)6-4-16,38-15-27(9-10-27)25(32)36)34(24(21)35)14-20-8-7-19(30)13-33-20;1-16(2)17-11-22-24(23(31)12-17)28(18-3-5-19(29)6-4-18,37-15-27(9-10-27)26(32)36)34(25(22)35)14-21-8-7-20(30)13-33-21;26-15-9-19-21(20(29)10-15)25(14-1-3-16(27)4-2-14,35-13-24(7-8-24)23(30)34)32(22(19)33)12-18-6-5-17(28)11-31-18;21-12-7-16-18(17(24)8-12)20(28,11-1-3-13(22)4-2-11)26(19(16)27)10-15-6-5-14(23)9-25-15/h3-8,11-13,37H,9-10,14-15H2,1-2H3,(H2,32,36);3-8,11-13H,1,9-10,14-15H2,2H3,(H2,32,36);1-6,9-11H,7-8,12-13H2,(H2,30,34);1-9,28H,10H2/t28-;;;/m1.../s1 |
| InChIKey | RDVINMSJIFPNFX-PUWFUATASA-N |
| XLogP | 21.16 |
| TPSA | 330.22 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 138 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2160.25 |
| LogP ≤ 5 | 21.16 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |