1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one

C173H268N40O16S — CID 158183719

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CCC(C)CN(c2ccccc2)C1=O.CNC1CCC(C)CN(c2ccccn2)C1=O.CNC1CCC(C)CN(c2cccnc2)C1=O.CNC1CCC(C)CN(c2cccnn2)C1=O.CNC1CCC(C)CN(c2ccncc2)C1=O.CNC1CCC(C)CN(c2ccncn2)C1=O.CNC1CCC(C)CN(c2cnccn2)C1=O.CNC1CCC(C)CN(c2ncco2)C1=O.CNC1CCC(C)CN(c2noc(C)n2)C1=O
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C14H20N2O.3C13H19N3O.3C12H18N4O.C11H18N4O2.C11H17N3O2/c1-16(2)7-6-13(10-16)12-19-9-8-17(3,4)11-14(18-5)15(19)20;1-16(2)9-10-19(15(20)14(11-16)18-5)12-13-7-6-8-17(13,3)4;2*1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18;1-11-8-9-13(15-2)14(17)16(10-11)12-6-4-3-5-7-12;1-10-3-4-12(14-2)13(17)16(9-10)11-5-7-15-8-6-11;1-10-5-6-12(14-2)13(17)16(9-10)11-4-3-7-15-8-11;1-10-6-7-11(14-2)13(17)16(9-10)12-5-3-4-8-15-12;1-9-3-4-10(13-2)12(17)16(8-9)11-7-14-5-6-15-11;1-9-3-4-10(13-2)12(17)16(7-9)11-5-6-14-8-15-11;1-9-5-6-10(13-2)12(17)16(8-9)11-4-3-7-14-15-11;1-7-4-5-9(12-3)10(16)15(6-7)11-13-8(2)17-14-11;1-8-3-4-9(12-2)10(15)14(7-8)11-13-5-6-16-11/h6-7,10,14,18H,8-9,11-12H2,1-5H3;6-8,14,18H,9-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;3-7,11,13,15H,8-10H2,1-2H3;5-8,10,12,14H,3-4,9H2,1-2H3;3-4,7-8,10,12,14H,5-6,9H2,1-2H3;3-5,8,10-11,14H,6-7,9H2,1-2H3;5-7,9-10,13H,3-4,8H2,1-2H3;5-6,8-10,13H,3-4,7H2,1-2H3;3-4,7,9-10,13H,5-6,8H2,1-2H3;7,9,12H,4-6H2,1-3H3;5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyFYWZUHIKQQRYRN-UHFFFAOYSA-N
MW3196.38 g/mol
LogP19.97
Rot. Bonds30

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one (PubChem CID 158183719) has the molecular formula C173H268N40O16S and a molecular weight of 3196.38 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
PubChem CID158183719
Molecular FormulaC173H268N40O16S
Molecular Weight3196.38 g/mol
Exact Mass3194.11
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CCC(C)CN(c2ccccc2)C1=O.CNC1CCC(C)CN(c2ccccn2)C1=O.CNC1CCC(C)CN(c2cccnc2)C1=O.CNC1CCC(C)CN(c2cccnn2)C1=O.CNC1CCC(C)CN(c2ccncc2)C1=O.CNC1CCC(C)CN(c2ccncn2)C1=O.CNC1CCC(C)CN(c2cnccn2)C1=O.CNC1CCC(C)CN(c2ncco2)C1=O.CNC1CCC(C)CN(c2noc(C)n2)C1=O
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C14H20N2O.3C13H19N3O.3C12H18N4O.C11H18N4O2.C11H17N3O2/c1-16(2)7-6-13(10-16)12-19-9-8-17(3,4)11-14(18-5)15(19)20;1-16(2)9-10-19(15(20)14(11-16)18-5)12-13-7-6-8-17(13,3)4;2*1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18;1-11-8-9-13(15-2)14(17)16(10-11)12-6-4-3-5-7-12;1-10-3-4-12(14-2)13(17)16(9-10)11-5-7-15-8-6-11;1-10-5-6-12(14-2)13(17)16(9-10)11-4-3-7-15-8-11;1-10-6-7-11(14-2)13(17)16(9-10)12-5-3-4-8-15-12;1-9-3-4-10(13-2)12(17)16(8-9)11-7-14-5-6-15-11;1-9-3-4-10(13-2)12(17)16(7-9)11-5-6-14-8-15-11;1-9-5-6-10(13-2)12(17)16(8-9)11-4-3-7-14-15-11;1-7-4-5-9(12-3)10(16)15(6-7)11-13-8(2)17-14-11;1-8-3-4-9(12-2)10(15)14(7-8)11-13-5-6-16-11/h6-7,10,14,18H,8-9,11-12H2,1-5H3;6-8,14,18H,9-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;3-7,11,13,15H,8-10H2,1-2H3;5-8,10,12,14H,3-4,9H2,1-2H3;3-4,7-8,10,12,14H,5-6,9H2,1-2H3;3-5,8,10-11,14H,6-7,9H2,1-2H3;5-7,9-10,13H,3-4,8H2,1-2H3;5-6,8-10,13H,3-4,7H2,1-2H3;3-4,7,9-10,13H,5-6,8H2,1-2H3;7,9,12H,4-6H2,1-3H3;5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyFYWZUHIKQQRYRN-UHFFFAOYSA-N
XLogP19.97
TPSA640.30 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003196.38
LogP ≤ 519.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Analyze 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one with MolForge

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Related Compounds

1-Benzyl-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one
CID 157120031
CID 157192167
CID 157192167
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7,7-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one;6-(methylamino)-4-phenyl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-2-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-4-yl-1,4-oxazepan-5-one
CID 157305874
5,5-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;tris(5,5-dimethyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);5,5-dimethyl-3-(methylamino)-1-phenylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1H-pyrrol-2-yl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 157370641
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;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 157375210
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;7,7-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one;6-(methylamino)-4-phenyl-1,4-oxazepan-5-one;6-(methylamino)-4-pyrazin-2-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridazin-3-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-2-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyridin-4-yl-1,4-oxazepan-5-one;6-(methylamino)-4-pyrimidin-4-yl-1,4-oxazepan-5-one
CID 157757414
CID 157765213
CID 157765213
1-Benzyl-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 157809968
CID 157871940
CID 157871940
1-(5-Ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;3-(methylamino)-1-phenylazepan-2-one;3-(methylamino)-1-pyrazin-2-ylazepan-2-one;3-(methylamino)-1-pyridazin-3-ylazepan-2-one;3-(methylamino)-1-pyridin-2-ylazepan-2-one;3-(methylamino)-1-pyridin-3-ylazepan-2-one;3-(methylamino)-1-pyridin-4-ylazepan-2-one;3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
CID 157874799
4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(4,4-dimethyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4,4-dimethyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4,4-dimethyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;4,4-dimethyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;4,4-dimethyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;4,4-dimethyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-2-yl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one;1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 157875083
CID 157953387
CID 157953387

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one (CID 158183719) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one is CNC1CC(C)(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CCC(C)CN(c2ccccc2)C1=O.CNC1CCC(C)CN(c2ccccn2)C1=O.CNC1CCC(C)CN(c2cccnc2)C1=O.CNC1CCC(C)CN(c2cccnn2)C1=O.CNC1CCC(C)CN(c2ccncc2)C1=O.CNC1CCC(C)CN(c2ccncn2)C1=O.CNC1CCC(C)CN(c2cnccn2)C1=O.CNC1CCC(C)CN(c2ncco2)C1=O.CNC1CCC(C)CN(c2noc(C)n2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?
The InChIKey is FYWZUHIKQQRYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C14H20N2O.3C13H19N3O.3C12H18N4O.C11H18N4O2.C11H17N3O2/c1-16(2)7-6-13(10-16)12-19-9-8-17(3,4)11-14(18-5)15(19)20;1-16(2)9-10-19(15(20)14(11-16)18-5)12-13-7-6-8-17(13,3)4;2*1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18;1-11-8-9-13(15-2)14(17)16(10-11)12-6-4-3-5-7-12;1-10-3-4-12(14-2)13(17)16(9-10)11-5-7-15-8-6-11;1-10-5-6-12(14-2)13(17)16(9-10)11-4-3-7-15-8-11;1-10-6-7-11(14-2)13(17)16(9-10)12-5-3-4-8-15-12;1-9-3-4-10(13-2)12(17)16(8-9)11-7-14-5-6-15-11;1-9-3-4-10(13-2)12(17)16(7-9)11-5-6-14-8-15-11;1-9-5-6-10(13-2)12(17)16(8-9)11-4-3-7-14-15-11;1-7-4-5-9(12-3)10(16)15(6-7)11-13-8(2)17-14-11;1-8-3-4-9(12-2)10(15)14(7-8)11-13-5-6-16-11/h6-7,10,14,18H,8-9,11-12H2,1-5H3;6-8,14,18H,9-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;3-7,11,13,15H,8-10H2,1-2H3;5-8,10,12,14H,3-4,9H2,1-2H3;3-4,7-8,10,12,14H,5-6,9H2,1-2H3;3-5,8,10-11,14H,6-7,9H2,1-2H3;5-7,9-10,13H,3-4,8H2,1-2H3;5-6,8-10,13H,3-4,7H2,1-2H3;3-4,7,9-10,13H,5-6,8H2,1-2H3;7,9,12H,4-6H2,1-3H3;5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one has a molecular weight of 3196.38 g/mol, XLogP of 19.97, 30 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;6-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;6-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;6-methyl-3-(methylamino)-1-phenylazepan-2-one;6-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;6-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one is sourced from PubChem (CID 158183719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).