4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
C176H133F11N44O9 — CID 158184091
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCOc1ccc(-c2ccc(F)c(CN3Cc4ccc5nncn5c4C3=O)c2)cn1.Cc1cc(-c2ccc(CN3Cc4ccc5nnc(C)n5c4C3=O)c(F)c2)cc2cn(C)nc12.Cc1cn2c3c(ccc2n1)CN(Cc1c(F)cc(-c2cnn(C)c2)cc1F)C3=O.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nccn5c4C3=O)c(F)c2)cn1.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1.Cn1cc2c(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)cccc2n1.Cn1cc2cc(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)ccc2n1.O=C1c2c(ccc3nncn23)CN1Cc1cc(-c2ccc3ncccc3c2)ccc1F
InChIInChI=1S/C25H21FN6O.C24H16FN5O.2C23H17FN6O.C21H17F2N5O.C21H16FN5O2.C20H15F2N5O.C19H14F2N6O/c1-14-8-19(9-20-11-30(3)29-23(14)20)16-4-5-17(21(26)10-16)12-31-13-18-6-7-22-28-27-15(2)32(22)24(18)25(31)33;25-20-6-3-15(16-4-7-21-17(10-16)2-1-9-26-21)11-19(20)13-29-12-18-5-8-22-28-27-14-30(22)23(18)24(29)31;1-28-10-18-9-15(3-6-20(18)27-28)14-2-5-19(24)17(8-14)12-29-11-16-4-7-21-26-25-13-30(21)22(16)23(29)31;1-28-12-18-17(3-2-4-20(18)27-28)14-5-7-19(24)16(9-14)11-29-10-15-6-8-21-26-25-13-30(21)22(15)23(29)31;1-12-8-28-19(25-12)4-3-13-10-27(21(29)20(13)28)11-16-17(22)5-14(6-18(16)23)15-7-24-26(2)9-15;1-29-19-7-4-14(9-23-19)13-2-5-17(22)16(8-13)11-26-10-15-3-6-18-25-24-12-27(18)20(15)21(26)28;1-25-9-14(8-24-25)13-6-16(21)15(17(22)7-13)11-26-10-12-2-3-18-23-4-5-27(18)19(12)20(26)28;1-25-7-13(6-23-25)12-4-15(20)14(16(21)5-12)9-26-8-11-2-3-17-24-22-10-27(17)18(11)19(26)28/h4-11H,12-13H2,1-3H3;1-11,14H,12-13H2;2-10,13H,11-12H2,1H3;2-9,12-13H,10-11H2,1H3;3-9H,10-11H2,1-2H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3;2-7,10H,8-9H2,1H3
InChIKeyFYYBVULKOBMISC-UHFFFAOYSA-N
MW3217.28 g/mol
LogP27.90
Rot. Bonds25
About 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (PubChem CID 158184091) has the molecular formula C176H133F11N44O9 and a molecular weight of 3217.28 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.
Molecular Properties
| Compound Name | 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one |
|---|---|
| PubChem CID | 158184091 |
| Molecular Formula | C176H133F11N44O9 |
| Molecular Weight | 3217.28 g/mol |
| Exact Mass | 3215.11 |
| IUPAC Name | 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one |
| SMILES | COc1ccc(-c2ccc(F)c(CN3Cc4ccc5nncn5c4C3=O)c2)cn1.Cc1cc(-c2ccc(CN3Cc4ccc5nnc(C)n5c4C3=O)c(F)c2)cc2cn(C)nc12.Cc1cn2c3c(ccc2n1)CN(Cc1c(F)cc(-c2cnn(C)c2)cc1F)C3=O.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nccn5c4C3=O)c(F)c2)cn1.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1.Cn1cc2c(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)cccc2n1.Cn1cc2cc(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)ccc2n1.O=C1c2c(ccc3nncn23)CN1Cc1cc(-c2ccc3ncccc3c2)ccc1F |
| InChI | InChI=1S/C25H21FN6O.C24H16FN5O.2C23H17FN6O.C21H17F2N5O.C21H16FN5O2.C20H15F2N5O.C19H14F2N6O/c1-14-8-19(9-20-11-30(3)29-23(14)20)16-4-5-17(21(26)10-16)12-31-13-18-6-7-22-28-27-15(2)32(22)24(18)25(31)33;25-20-6-3-15(16-4-7-21-17(10-16)2-1-9-26-21)11-19(20)13-29-12-18-5-8-22-28-27-14-30(22)23(18)24(29)31;1-28-10-18-9-15(3-6-20(18)27-28)14-2-5-19(24)17(8-14)12-29-11-16-4-7-21-26-25-13-30(21)22(16)23(29)31;1-28-12-18-17(3-2-4-20(18)27-28)14-5-7-19(24)16(9-14)11-29-10-15-6-8-21-26-25-13-30(21)22(15)23(29)31;1-12-8-28-19(25-12)4-3-13-10-27(21(29)20(13)28)11-16-17(22)5-14(6-18(16)23)15-7-24-26(2)9-15;1-29-19-7-4-14(9-23-19)13-2-5-17(22)16(8-13)11-26-10-15-3-6-18-25-24-12-27(18)20(15)21(26)28;1-25-9-14(8-24-25)13-6-16(21)15(17(22)7-13)11-26-10-12-2-3-18-23-4-5-27(18)19(12)20(26)28;1-25-7-13(6-23-25)12-4-15(20)14(16(21)5-12)9-26-8-11-2-3-17-24-22-10-27(17)18(11)19(26)28/h4-11H,12-13H2,1-3H3;1-11,14H,12-13H2;2-10,13H,11-12H2,1H3;2-9,12-13H,10-11H2,1H3;3-9H,10-11H2,1-2H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3;2-7,10H,8-9H2,1H3 |
| InChIKey | FYYBVULKOBMISC-UHFFFAOYSA-N |
| XLogP | 27.90 |
| TPSA | 520.15 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 240 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3217.28 |
| LogP ≤ 5 | 27.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
Frequently Asked Questions
What is the IUPAC name of 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The IUPAC name of 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (CID 158184091) is 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.
What is the SMILES notation for 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The canonical SMILES for 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is COc1ccc(-c2ccc(F)c(CN3Cc4ccc5nncn5c4C3=O)c2)cn1.Cc1cc(-c2ccc(CN3Cc4ccc5nnc(C)n5c4C3=O)c(F)c2)cc2cn(C)nc12.Cc1cn2c3c(ccc2n1)CN(Cc1c(F)cc(-c2cnn(C)c2)cc1F)C3=O.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nccn5c4C3=O)c(F)c2)cn1.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nncn5c4C3=O)c(F)c2)cn1.Cn1cc2c(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)cccc2n1.Cn1cc2cc(-c3ccc(F)c(CN4Cc5ccc6nncn6c5C4=O)c3)ccc2n1.O=C1c2c(ccc3nncn23)CN1Cc1cc(-c2ccc3ncccc3c2)ccc1F.
What is the InChIKey of 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The InChIKey is FYYBVULKOBMISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O.C24H16FN5O.2C23H17FN6O.C21H17F2N5O.C21H16FN5O2.C20H15F2N5O.C19H14F2N6O/c1-14-8-19(9-20-11-30(3)29-23(14)20)16-4-5-17(21(26)10-16)12-31-13-18-6-7-22-28-27-15(2)32(22)24(18)25(31)33;25-20-6-3-15(16-4-7-21-17(10-16)2-1-9-26-21)11-19(20)13-29-12-18-5-8-22-28-27-14-30(22)23(18)24(29)31;1-28-10-18-9-15(3-6-20(18)27-28)14-2-5-19(24)17(8-14)12-29-11-16-4-7-21-26-25-13-30(21)22(16)23(29)31;1-28-12-18-17(3-2-4-20(18)27-28)14-5-7-19(24)16(9-14)11-29-10-15-6-8-21-26-25-13-30(21)22(15)23(29)31;1-12-8-28-19(25-12)4-3-13-10-27(21(29)20(13)28)11-16-17(22)5-14(6-18(16)23)15-7-24-26(2)9-15;1-29-19-7-4-14(9-23-19)13-2-5-17(22)16(8-13)11-26-10-15-3-6-18-25-24-12-27(18)20(15)21(26)28;1-25-9-14(8-24-25)13-6-16(21)15(17(22)7-13)11-26-10-12-2-3-18-23-4-5-27(18)19(12)20(26)28;1-25-7-13(6-23-25)12-4-15(20)14(16(21)5-12)9-26-8-11-2-3-17-24-22-10-27(17)18(11)19(26)28/h4-11H,12-13H2,1-3H3;1-11,14H,12-13H2;2-10,13H,11-12H2,1H3;2-9,12-13H,10-11H2,1H3;3-9H,10-11H2,1-2H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3;2-7,10H,8-9H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one has a molecular weight of 3217.28 g/mol, XLogP of 27.90, 25 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-11-methyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[[2-fluoro-5-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;4-[(2-fluoro-5-quinolin-6-ylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is sourced from PubChem (CID 158184091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158184091 — identifiers, structure, computed properties (public domain)
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