1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
C231H300N44O18S — CID 158057916
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCCc1nc(N2C(=O)C(NC)CCCC2c2ccccc2)no1.CNC1CCCC(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnc2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cnccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(c2noc(C)n2)C1=O
InChIInChI=1S/C19H22N2O.3C18H21N3O.C17H22N4O2.3C17H20N4O.C16H20N4O2.C16H19N3O2.2C16H26N2O.C13H21N3O2.C13H21N3OS/c1-20-17-13-8-14-18(15-9-4-2-5-10-15)21(19(17)22)16-11-6-3-7-12-16;1-19-16-10-5-11-17(14-7-3-2-4-8-14)21(18(16)22)15-9-6-12-20-13-15;1-19-15-10-7-11-16(14-8-3-2-4-9-14)21(18(15)22)17-12-5-6-13-20-17;1-19-16-8-5-9-17(14-6-3-2-4-7-14)21(18(16)22)15-10-12-20-13-11-15;1-3-15-19-17(20-23-15)21-14(12-8-5-4-6-9-12)11-7-10-13(18-2)16(21)22;1-18-14-9-5-10-15(13-7-3-2-4-8-13)21(17(14)22)16-11-6-12-19-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-12-19-10-11-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-10-11-19-12-20-16;1-11-18-16(19-22-11)20-14(12-7-4-3-5-8-12)10-6-9-13(17-2)15(20)21;1-17-13-8-5-9-14(12-6-3-2-4-7-12)19(15(13)20)16-18-10-11-21-16;1-12-7-5-9-14(17-4)15(19)18(12)11-13-8-6-10-16(13,2)3;1-12-6-5-7-14(17-4)15(19)18(12)11-13-8-9-16(2,3)10-13;2*1-9-5-4-6-12(14-3)13(17)16(9)8-11-7-15-10(2)18-11/h2-7,9-12,17-18,20H,8,13-14H2,1H3;2-4,6-9,12-13,16-17,19H,5,10-11H2,1H3;2-6,8-9,12-13,15-16,19H,7,10-11H2,1H3;2-4,6-7,10-13,16-17,19H,5,8-9H2,1H3;4-6,8-9,13-14,18H,3,7,10-11H2,1-2H3;2-4,6-8,11-12,14-15,18H,5,9-10H2,1H3;2*2-4,6-7,10-12,14-15,18H,5,8-9H2,1H3;3-5,7-8,13-14,17H,6,9-10H2,1-2H3;2-4,6-7,10-11,13-14,17H,5,8-9H2,1H3;6,8,10,12,14,17H,5,7,9,11H2,1-4H3;8-10,12,14,17H,5-7,11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3
InChIKeyFKHHIPNLBMWKNM-UHFFFAOYSA-N
MW4013.30 g/mol
LogP34.92
Rot. Bonds43
About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 158057916) has the molecular formula C231H300N44O18S and a molecular weight of 4013.30 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
Molecular Properties
| Compound Name | 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one |
|---|---|
| PubChem CID | 158057916 |
| Molecular Formula | C231H300N44O18S |
| Molecular Weight | 4013.30 g/mol |
| Exact Mass | 4010.36 |
| IUPAC Name | 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one |
| SMILES | CCc1nc(N2C(=O)C(NC)CCCC2c2ccccc2)no1.CNC1CCCC(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnc2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cnccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(c2noc(C)n2)C1=O |
| InChI | InChI=1S/C19H22N2O.3C18H21N3O.C17H22N4O2.3C17H20N4O.C16H20N4O2.C16H19N3O2.2C16H26N2O.C13H21N3O2.C13H21N3OS/c1-20-17-13-8-14-18(15-9-4-2-5-10-15)21(19(17)22)16-11-6-3-7-12-16;1-19-16-10-5-11-17(14-7-3-2-4-8-14)21(18(16)22)15-9-6-12-20-13-15;1-19-15-10-7-11-16(14-8-3-2-4-9-14)21(18(15)22)17-12-5-6-13-20-17;1-19-16-8-5-9-17(14-6-3-2-4-7-14)21(18(16)22)15-10-12-20-13-11-15;1-3-15-19-17(20-23-15)21-14(12-8-5-4-6-9-12)11-7-10-13(18-2)16(21)22;1-18-14-9-5-10-15(13-7-3-2-4-8-13)21(17(14)22)16-11-6-12-19-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-12-19-10-11-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-10-11-19-12-20-16;1-11-18-16(19-22-11)20-14(12-7-4-3-5-8-12)10-6-9-13(17-2)15(20)21;1-17-13-8-5-9-14(12-6-3-2-4-7-12)19(15(13)20)16-18-10-11-21-16;1-12-7-5-9-14(17-4)15(19)18(12)11-13-8-6-10-16(13,2)3;1-12-6-5-7-14(17-4)15(19)18(12)11-13-8-9-16(2,3)10-13;2*1-9-5-4-6-12(14-3)13(17)16(9)8-11-7-15-10(2)18-11/h2-7,9-12,17-18,20H,8,13-14H2,1H3;2-4,6-9,12-13,16-17,19H,5,10-11H2,1H3;2-6,8-9,12-13,15-16,19H,7,10-11H2,1H3;2-4,6-7,10-13,16-17,19H,5,8-9H2,1H3;4-6,8-9,13-14,18H,3,7,10-11H2,1-2H3;2-4,6-8,11-12,14-15,18H,5,9-10H2,1H3;2*2-4,6-7,10-12,14-15,18H,5,8-9H2,1H3;3-5,7-8,13-14,17H,6,9-10H2,1-2H3;2-4,6-7,10-11,13-14,17H,5,8-9H2,1H3;6,8,10,12,14,17H,5,7,9,11H2,1-4H3;8-10,12,14,17H,5-7,11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3 |
| InChIKey | FKHHIPNLBMWKNM-UHFFFAOYSA-N |
| XLogP | 34.92 |
| TPSA | 711.56 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 294 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4013.30 |
| LogP ≤ 5 | 34.92 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 49 |
Frequently Asked Questions
What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 158057916) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CCc1nc(N2C(=O)C(NC)CCCC2c2ccccc2)no1.CNC1CCCC(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnc2)C1=O.CNC1CCCC(c2ccccc2)N(c2cccnn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncc2)C1=O.CNC1CCCC(c2ccccc2)N(c2ccncn2)C1=O.CNC1CCCC(c2ccccc2)N(c2cnccn2)C1=O.CNC1CCCC(c2ccccc2)N(c2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(c2noc(C)n2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is FKHHIPNLBMWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.3C18H21N3O.C17H22N4O2.3C17H20N4O.C16H20N4O2.C16H19N3O2.2C16H26N2O.C13H21N3O2.C13H21N3OS/c1-20-17-13-8-14-18(15-9-4-2-5-10-15)21(19(17)22)16-11-6-3-7-12-16;1-19-16-10-5-11-17(14-7-3-2-4-8-14)21(18(16)22)15-9-6-12-20-13-15;1-19-15-10-7-11-16(14-8-3-2-4-9-14)21(18(15)22)17-12-5-6-13-20-17;1-19-16-8-5-9-17(14-6-3-2-4-7-14)21(18(16)22)15-10-12-20-13-11-15;1-3-15-19-17(20-23-15)21-14(12-8-5-4-6-9-12)11-7-10-13(18-2)16(21)22;1-18-14-9-5-10-15(13-7-3-2-4-8-13)21(17(14)22)16-11-6-12-19-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-12-19-10-11-20-16;1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)16-10-11-19-12-20-16;1-11-18-16(19-22-11)20-14(12-7-4-3-5-8-12)10-6-9-13(17-2)15(20)21;1-17-13-8-5-9-14(12-6-3-2-4-7-12)19(15(13)20)16-18-10-11-21-16;1-12-7-5-9-14(17-4)15(19)18(12)11-13-8-6-10-16(13,2)3;1-12-6-5-7-14(17-4)15(19)18(12)11-13-8-9-16(2,3)10-13;2*1-9-5-4-6-12(14-3)13(17)16(9)8-11-7-15-10(2)18-11/h2-7,9-12,17-18,20H,8,13-14H2,1H3;2-4,6-9,12-13,16-17,19H,5,10-11H2,1H3;2-6,8-9,12-13,15-16,19H,7,10-11H2,1H3;2-4,6-7,10-13,16-17,19H,5,8-9H2,1H3;4-6,8-9,13-14,18H,3,7,10-11H2,1-2H3;2-4,6-8,11-12,14-15,18H,5,9-10H2,1H3;2*2-4,6-7,10-12,14-15,18H,5,8-9H2,1H3;3-5,7-8,13-14,17H,6,9-10H2,1-2H3;2-4,6-7,10-11,13-14,17H,5,8-9H2,1H3;6,8,10,12,14,17H,5,7,9,11H2,1-4H3;8-10,12,14,17H,5-7,11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 4013.30 g/mol, XLogP of 34.92, 43 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1,7-diphenylazepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-2-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-3-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyridin-4-ylazepan-2-one;3-(methylamino)-7-phenyl-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 158057916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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