1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C162H241N41O20S2 — CID 158832378

IUPAC1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCc1nc(N2C(=O)C(NC)CCC3CCCC32)no1.CNC1CCC2CCCC2N(Cc2cocn2)C1=O.CNC1CCC2CCCC2N(c2ccncn2)C1=O.CNC1CCC2CCCC2N(c2cnccn2)C1=O.CNC1CCC2CCCC2N(c2coc(C)n2)C1=O.CNC1CCC2CCCC2N(c2cocn2)C1=O.CNC1CCC2CCCC2N(c2csc(C)n2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2noc(C)n2)C1=O.CNC1CCC2CCCC2N(c2nsc(C)n2)C1=O
InChIInChI=1S/C14H22N4O2.2C14H20N4O.2C14H21N3O2.C14H21N3OS.C13H20N4O2.C13H20N4OS.4C13H19N3O2/c1-3-12-16-14(17-20-12)18-11-6-4-5-9(11)7-8-10(15-2)13(18)19;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-9-16-7-8-17-13;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-7-8-16-9-17-13;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;2*1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18;1-14-10-6-5-9-3-2-4-11(9)16(13(10)17)12-7-18-8-15-12;3*1-14-10-6-5-9-3-2-4-11(9)16(12(10)17)13-15-7-8-18-13/h9-11,15H,3-8H2,1-2H3;2*7-12,15H,2-6H2,1H3;8,10-12,15H,3-7H2,1-2H3;8-10,12-13,15H,2-7H2,1H3;8,10-12,15H,3-7H2,1-2H3;2*9-11,14H,3-7H2,1-2H3;4*7-11,14H,2-6H2,1H3
InChIKeyIXFAUJSSPQILCG-UHFFFAOYSA-N
MW3147.11 g/mol
LogP19.21
Rot. Bonds26

About 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 158832378) has the molecular formula C162H241N41O20S2 and a molecular weight of 3147.11 g/mol. Its IUPAC name is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID158832378
Molecular FormulaC162H241N41O20S2
Molecular Weight3147.11 g/mol
Exact Mass3144.85
IUPAC Name1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCc1nc(N2C(=O)C(NC)CCC3CCCC32)no1.CNC1CCC2CCCC2N(Cc2cocn2)C1=O.CNC1CCC2CCCC2N(c2ccncn2)C1=O.CNC1CCC2CCCC2N(c2cnccn2)C1=O.CNC1CCC2CCCC2N(c2coc(C)n2)C1=O.CNC1CCC2CCCC2N(c2cocn2)C1=O.CNC1CCC2CCCC2N(c2csc(C)n2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2noc(C)n2)C1=O.CNC1CCC2CCCC2N(c2nsc(C)n2)C1=O
InChIInChI=1S/C14H22N4O2.2C14H20N4O.2C14H21N3O2.C14H21N3OS.C13H20N4O2.C13H20N4OS.4C13H19N3O2/c1-3-12-16-14(17-20-12)18-11-6-4-5-9(11)7-8-10(15-2)13(18)19;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-9-16-7-8-17-13;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-7-8-16-9-17-13;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;2*1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18;1-14-10-6-5-9-3-2-4-11(9)16(13(10)17)12-7-18-8-15-12;3*1-14-10-6-5-9-3-2-4-11(9)16(12(10)17)13-15-7-8-18-13/h9-11,15H,3-8H2,1-2H3;2*7-12,15H,2-6H2,1H3;8,10-12,15H,3-7H2,1-2H3;8-10,12-13,15H,2-7H2,1H3;8,10-12,15H,3-7H2,1-2H3;2*9-11,14H,3-7H2,1-2H3;4*7-11,14H,2-6H2,1H3
InChIKeyIXFAUJSSPQILCG-UHFFFAOYSA-N
XLogP19.21
TPSA712.33 Ų
H-Bond Donors12
H-Bond Acceptors51
Rotatable Bonds26
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003147.11
LogP ≤ 519.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1051

Analyze 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 158832378) is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CCc1nc(N2C(=O)C(NC)CCC3CCCC32)no1.CNC1CCC2CCCC2N(Cc2cocn2)C1=O.CNC1CCC2CCCC2N(c2ccncn2)C1=O.CNC1CCC2CCCC2N(c2cnccn2)C1=O.CNC1CCC2CCCC2N(c2coc(C)n2)C1=O.CNC1CCC2CCCC2N(c2cocn2)C1=O.CNC1CCC2CCCC2N(c2csc(C)n2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2ncco2)C1=O.CNC1CCC2CCCC2N(c2noc(C)n2)C1=O.CNC1CCC2CCCC2N(c2nsc(C)n2)C1=O.
What is the InChIKey of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is IXFAUJSSPQILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.2C14H20N4O.2C14H21N3O2.C14H21N3OS.C13H20N4O2.C13H20N4OS.4C13H19N3O2/c1-3-12-16-14(17-20-12)18-11-6-4-5-9(11)7-8-10(15-2)13(18)19;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-9-16-7-8-17-13;1-15-11-6-5-10-3-2-4-12(10)18(14(11)19)13-7-8-16-9-17-13;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11;1-9-16-13(8-19-9)17-12-5-3-4-10(12)6-7-11(15-2)14(17)18;2*1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18;1-14-10-6-5-9-3-2-4-11(9)16(13(10)17)12-7-18-8-15-12;3*1-14-10-6-5-9-3-2-4-11(9)16(12(10)17)13-15-7-8-18-13/h9-11,15H,3-8H2,1-2H3;2*7-12,15H,2-6H2,1H3;8,10-12,15H,3-7H2,1-2H3;8-10,12-13,15H,2-7H2,1H3;8,10-12,15H,3-7H2,1-2H3;2*9-11,14H,3-7H2,1-2H3;4*7-11,14H,2-6H2,1H3.
What are the key properties of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 3147.11 g/mol, XLogP of 19.21, 26 rotatable bonds, 12 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;tris(3-(methylamino)-1-(1,3-oxazol-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one);3-(methylamino)-1-(1,3-oxazol-4-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrazin-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-pyrimidin-4-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 158832378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).