1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
C171H271N39O17S4 — CID 157262077
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCC(C)(C)CN(Cc2ccccc2)C1=O.CNC1CCC(C)(C)CN(Cc2ccccn2)C1=O.CNC1CCC(C)(C)CN(Cc2cccnc2)C1=O.CNC1CCC(C)(C)CN(Cc2cocn2)C1=O.CNC1CCC(C)(C)CN(Cc2cscn2)C1=O.CNC1CCC(C)(C)CN(Cc2ncon2)C1=O.CNC1CCC(C)(C)CN(Cc2ncsn2)C1=O.CNC1CCC(C)(C)CN(c2cc[nH]c2)C1=O.CNC1CCC(C)(C)CN(c2ccoc2)C1=O.CNC1CCC(C)(C)CN(c2ccsc2)C1=O.CNC1CCC(C)(C)CN(c2cnc[nH]2)C1=O.CNC1CCC(C)(C)CN(c2cocn2)C1=O.CNC1CCC(C)(C)CN(c2cscn2)C1=O
InChIInChI=1S/C16H24N2O.2C15H23N3O.C13H21N3O2.C13H21N3OS.C13H21N3O.C13H20N2O2.C13H20N2OS.C12H20N4O2.C12H20N4OS.C12H20N4O.C12H19N3O2.C12H19N3OS/c1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13;1-15(2)7-6-13(16-3)14(19)18(11-15)10-12-5-4-8-17-9-12;1-15(2)8-7-13(16-3)14(19)18(11-15)10-12-6-4-5-9-17-12;2*1-13(2)5-4-11(14-3)12(17)16(8-13)6-10-7-18-9-15-10;1-13(2)6-4-11(14-3)12(17)16(9-13)10-5-7-15-8-10;2*1-13(2)6-4-11(14-3)12(16)15(9-13)10-5-7-17-8-10;2*1-12(2)5-4-9(13-3)11(17)16(7-12)6-10-14-8-18-15-10;1-12(2)5-4-9(13-3)11(17)16(7-12)10-6-14-8-15-10;2*1-12(2)5-4-9(13-3)11(16)15(7-12)10-6-17-8-14-10/h4-8,14,17H,9-12H2,1-3H3;4-5,8-9,13,16H,6-7,10-11H2,1-3H3;4-6,9,13,16H,7-8,10-11H2,1-3H3;2*7,9,11,14H,4-6,8H2,1-3H3;5,7-8,11,14-15H,4,6,9H2,1-3H3;2*5,7-8,11,14H,4,6,9H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;6,8-9,13H,4-5,7H2,1-3H3,(H,14,15);2*6,8-9,13H,4-5,7H2,1-3H3
InChIKeyAXOQFKCUSOTDKZ-UHFFFAOYSA-N
MW3273.57 g/mol
LogP22.15
Rot. Bonds33
About 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 157262077) has the molecular formula C171H271N39O17S4 and a molecular weight of 3273.57 g/mol. Its IUPAC name is 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one.
Molecular Properties
| Compound Name | 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one |
|---|---|
| PubChem CID | 157262077 |
| Molecular Formula | C171H271N39O17S4 |
| Molecular Weight | 3273.57 g/mol |
| Exact Mass | 3271.04 |
| IUPAC Name | 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one |
| SMILES | CNC1CCC(C)(C)CN(Cc2ccccc2)C1=O.CNC1CCC(C)(C)CN(Cc2ccccn2)C1=O.CNC1CCC(C)(C)CN(Cc2cccnc2)C1=O.CNC1CCC(C)(C)CN(Cc2cocn2)C1=O.CNC1CCC(C)(C)CN(Cc2cscn2)C1=O.CNC1CCC(C)(C)CN(Cc2ncon2)C1=O.CNC1CCC(C)(C)CN(Cc2ncsn2)C1=O.CNC1CCC(C)(C)CN(c2cc[nH]c2)C1=O.CNC1CCC(C)(C)CN(c2ccoc2)C1=O.CNC1CCC(C)(C)CN(c2ccsc2)C1=O.CNC1CCC(C)(C)CN(c2cnc[nH]2)C1=O.CNC1CCC(C)(C)CN(c2cocn2)C1=O.CNC1CCC(C)(C)CN(c2cscn2)C1=O |
| InChI | InChI=1S/C16H24N2O.2C15H23N3O.C13H21N3O2.C13H21N3OS.C13H21N3O.C13H20N2O2.C13H20N2OS.C12H20N4O2.C12H20N4OS.C12H20N4O.C12H19N3O2.C12H19N3OS/c1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13;1-15(2)7-6-13(16-3)14(19)18(11-15)10-12-5-4-8-17-9-12;1-15(2)8-7-13(16-3)14(19)18(11-15)10-12-6-4-5-9-17-12;2*1-13(2)5-4-11(14-3)12(17)16(8-13)6-10-7-18-9-15-10;1-13(2)6-4-11(14-3)12(17)16(9-13)10-5-7-15-8-10;2*1-13(2)6-4-11(14-3)12(16)15(9-13)10-5-7-17-8-10;2*1-12(2)5-4-9(13-3)11(17)16(7-12)6-10-14-8-18-15-10;1-12(2)5-4-9(13-3)11(17)16(7-12)10-6-14-8-15-10;2*1-12(2)5-4-9(13-3)11(16)15(7-12)10-6-17-8-14-10/h4-8,14,17H,9-12H2,1-3H3;4-5,8-9,13,16H,6-7,10-11H2,1-3H3;4-6,9,13,16H,7-8,10-11H2,1-3H3;2*7,9,11,14H,4-6,8H2,1-3H3;5,7-8,11,14-15H,4,6,9H2,1-3H3;2*5,7-8,11,14H,4,6,9H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;6,8-9,13H,4-5,7H2,1-3H3,(H,14,15);2*6,8-9,13H,4-5,7H2,1-3H3 |
| InChIKey | AXOQFKCUSOTDKZ-UHFFFAOYSA-N |
| XLogP | 22.15 |
| TPSA | 646.35 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 231 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3273.57 |
| LogP ≤ 5 | 22.15 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 45 |
Frequently Asked Questions
What is the IUPAC name of 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one (CID 157262077) is 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one is CNC1CCC(C)(C)CN(Cc2ccccc2)C1=O.CNC1CCC(C)(C)CN(Cc2ccccn2)C1=O.CNC1CCC(C)(C)CN(Cc2cccnc2)C1=O.CNC1CCC(C)(C)CN(Cc2cocn2)C1=O.CNC1CCC(C)(C)CN(Cc2cscn2)C1=O.CNC1CCC(C)(C)CN(Cc2ncon2)C1=O.CNC1CCC(C)(C)CN(Cc2ncsn2)C1=O.CNC1CCC(C)(C)CN(c2cc[nH]c2)C1=O.CNC1CCC(C)(C)CN(c2ccoc2)C1=O.CNC1CCC(C)(C)CN(c2ccsc2)C1=O.CNC1CCC(C)(C)CN(c2cnc[nH]2)C1=O.CNC1CCC(C)(C)CN(c2cocn2)C1=O.CNC1CCC(C)(C)CN(c2cscn2)C1=O.
What is the InChIKey of 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is AXOQFKCUSOTDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.2C15H23N3O.C13H21N3O2.C13H21N3OS.C13H21N3O.C13H20N2O2.C13H20N2OS.C12H20N4O2.C12H20N4OS.C12H20N4O.C12H19N3O2.C12H19N3OS/c1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13;1-15(2)7-6-13(16-3)14(19)18(11-15)10-12-5-4-8-17-9-12;1-15(2)8-7-13(16-3)14(19)18(11-15)10-12-6-4-5-9-17-12;2*1-13(2)5-4-11(14-3)12(17)16(8-13)6-10-7-18-9-15-10;1-13(2)6-4-11(14-3)12(17)16(9-13)10-5-7-15-8-10;2*1-13(2)6-4-11(14-3)12(16)15(9-13)10-5-7-17-8-10;2*1-12(2)5-4-9(13-3)11(17)16(7-12)6-10-14-8-18-15-10;1-12(2)5-4-9(13-3)11(17)16(7-12)10-6-14-8-15-10;2*1-12(2)5-4-9(13-3)11(16)15(7-12)10-6-17-8-14-10/h4-8,14,17H,9-12H2,1-3H3;4-5,8-9,13,16H,6-7,10-11H2,1-3H3;4-6,9,13,16H,7-8,10-11H2,1-3H3;2*7,9,11,14H,4-6,8H2,1-3H3;5,7-8,11,14-15H,4,6,9H2,1-3H3;2*5,7-8,11,14H,4,6,9H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;6,8-9,13H,4-5,7H2,1-3H3,(H,14,15);2*6,8-9,13H,4-5,7H2,1-3H3.
What are the key properties of 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one?
1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 3273.57 g/mol, XLogP of 22.15, 33 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 157262077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157262077 — identifiers, structure, computed properties (public domain)
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