C130H117F15N8O2 — CID 158237820
8,10-difluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[2,1-a]isoindole;5,12-dihydroisoindolo[2,1-b]isoquinoline;3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindole;1,1,2,2,3,3,4,4,7,8,9,10-dodecafluoropyrido[2,1-a]isoindole;10-fluoro-5,6-dihydroisoindolo[1,2-a]isoquinoline;methane;10-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinoline;1,1,12,12-tetramethyl-3,4-dihydro-2H-fluoreno[2,3-a]indolizine;5,5,12,12-tetramethylisoindolo[2,1-b]isoquinoline (PubChem CID 158237820) has the molecular formula C130H117F15N8O2 and a molecular weight of 2108.39 g/mol. Its IUPAC name is 8,10-difluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[2,1-a]isoindole;5,12-dihydroisoindolo[2,1-b]isoquinoline;3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindole;1,1,2,2,3,3,4,4,7,8,9,10-dodecafluoropyrido[2,1-a]isoindole;10-fluoro-5,6-dihydroisoindolo[1,2-a]isoquinoline;methane;10-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinoline;1,1,12,12-tetramethyl-3,4-dihydro-2H-fluoreno[2,3-a]indolizine;5,5,12,12-tetramethylisoindolo[2,1-b]isoquinoline.
| Compound Name | 8,10-difluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[2,1-a]isoindole;5,12-dihydroisoindolo[2,1-b]isoquinoline;3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindole;1,1,2,2,3,3,4,4,7,8,9,10-dodecafluoropyrido[2,1-a]isoindole;10-fluoro-5,6-dihydroisoindolo[1,2-a]isoquinoline;methane;10-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinoline;1,1,12,12-tetramethyl-3,4-dihydro-2H-fluoreno[2,3-a]indolizine;5,5,12,12-tetramethylisoindolo[2,1-b]isoquinoline |
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| PubChem CID | 158237820 |
| Molecular Formula | C130H117F15N8O2 |
| Molecular Weight | 2108.39 g/mol |
| Exact Mass | 2106.91 |
| IUPAC Name | 8,10-difluoro-1,1-dimethyl-3,4-dihydro-2H-pyrido[2,1-a]isoindole;5,12-dihydroisoindolo[2,1-b]isoquinoline;3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindole;1,1,2,2,3,3,4,4,7,8,9,10-dodecafluoropyrido[2,1-a]isoindole;10-fluoro-5,6-dihydroisoindolo[1,2-a]isoquinoline;methane;10-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinoline;1,1,12,12-tetramethyl-3,4-dihydro-2H-fluoreno[2,3-a]indolizine;5,5,12,12-tetramethylisoindolo[2,1-b]isoquinoline |
| SMILES | C.CC1(C)CCCn2cc3cc(F)cc(F)c3c21.CC1(C)CCCn2cc3cc4c(cc3c21)C(C)(C)c1ccccc1-4.CC1(C)c2ccccc2C(C)(C)n2cc3ccccc3c21.COc1ccc2c3n(cc2c1)CCc1ccccc1-3.Fc1c(F)c(F)c2c3n(cc2c1F)C(F)(F)C(F)(F)C(F)(F)C3(F)F.Fc1ccc2c3n(cc2c1)CCc1ccccc1-3.c1ccc2c(c1)Cc1c3ccccc3cn1C2.c1ccc2c3n(cc2c1)CCCO3 |
| InChI | InChI=1S/C23H25N.C20H21N.C17H15NO.C16H12FN.C16H13N.C14H15F2N.C12HF12N.C11H11NO.CH4/c1-22(2)10-7-11-24-14-15-12-18-16-8-5-6-9-19(16)23(3,4)20(18)13-17(15)21(22)24;1-19(2)16-11-7-8-12-17(16)20(3,4)21-13-14-9-5-6-10-15(14)18(19)21;1-19-14-6-7-16-13(10-14)11-18-9-8-12-4-2-3-5-15(12)17(16)18;17-13-5-6-15-12(9-13)10-18-8-7-11-3-1-2-4-14(11)16(15)18;1-2-6-13-10-17-11-14-7-3-4-8-15(14)16(17)9-12(13)5-1;1-14(2)4-3-5-17-8-9-6-10(15)7-11(16)12(9)13(14)17;13-4-2-1-25-8(3(2)5(14)7(16)6(4)15)9(17,18)10(19,20)11(21,22)12(25,23)24;1-2-5-10-9(4-1)8-12-6-3-7-13-11(10)12;/h5-6,8-9,12-14H,7,10-11H2,1-4H3;5-13H,1-4H3;2-7,10-11H,8-9H2,1H3;1-6,9-10H,7-8H2;1-8,11H,9-10H2;6-8H,3-5H2,1-2H3;1H;1-2,4-5,8H,3,6-7H2;1H4 |
| InChIKey | GFEKUEVEUOGXGF-UHFFFAOYSA-N |
| XLogP | 34.73 |
| TPSA | 57.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 155 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2108.39 |
| LogP ≤ 5 | 34.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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