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

C157H245N35O19S3 — CID 157305874

IUPAC1-[(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
SMILESCNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)(C)N(Cc2ccno2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(C)(C)N(Cc2cncs2)C1=O.CNC1CCCC(C)(C)N(Cc2nnco2)C1=O.CNC1CCCC(C)(C)N(Cc2nncs2)C1=O.CNC1COCCN(c2ccccc2)C1=O.CNC1COCCN(c2ccccn2)C1=O.CNC1COCCN(c2cccnc2)C1=O.CNC1COCCN(c2ccncc2)C1=O
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C13H21N3O2.C13H21N3OS.C12H20N4O2.C12H20N4OS.C12H16N2O2.3C11H15N3O2/c1-16(2)10-6-8-13(16)12-19-15(20)14(18-5)9-7-11-17(19,3)4;1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4;2*1-10-16-8-11(19-10)9-17-13(18)12(15-4)6-5-7-14(17,2)3;1-13(2)7-4-5-11(14-3)12(17)16(13)9-10-6-8-15-18-10;1-13(2)6-4-5-11(14-3)12(17)16(13)8-10-7-15-9-18-10;2*1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10;1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10;1-12-10-8-16-7-6-14(11(10)15)9-2-4-13-5-3-9;1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9;1-12-9-8-16-7-6-14(11(9)15)10-4-2-3-5-13-10/h6,8,10,14,18H,7,9,11-12H2,1-5H3;8,10-11,14,18H,6-7,9,12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;6,8,11,14H,4-5,7,9H2,1-3H3;7,9,11,14H,4-6,8H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;2-6,11,13H,7-9H2,1H3;2-5,10,12H,6-8H2,1H3;2-4,7,10,12H,5-6,8H2,1H3;2-5,9,12H,6-8H2,1H3
InChIKeyBCLPSTSKXSPILL-UHFFFAOYSA-N
MW3023.11 g/mol
LogP16.65
Rot. Bonds32

About 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

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 (PubChem CID 157305874) has the molecular formula C157H245N35O19S3 and a molecular weight of 3023.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID157305874
Molecular FormulaC157H245N35O19S3
Molecular Weight3023.11 g/mol
Exact Mass3020.84
IUPAC Name1-[(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
SMILESCNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)(C)N(Cc2ccno2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(C)(C)N(Cc2cncs2)C1=O.CNC1CCCC(C)(C)N(Cc2nnco2)C1=O.CNC1CCCC(C)(C)N(Cc2nncs2)C1=O.CNC1COCCN(c2ccccc2)C1=O.CNC1COCCN(c2ccccn2)C1=O.CNC1COCCN(c2cccnc2)C1=O.CNC1COCCN(c2ccncc2)C1=O
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C13H21N3O2.C13H21N3OS.C12H20N4O2.C12H20N4OS.C12H16N2O2.3C11H15N3O2/c1-16(2)10-6-8-13(16)12-19-15(20)14(18-5)9-7-11-17(19,3)4;1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4;2*1-10-16-8-11(19-10)9-17-13(18)12(15-4)6-5-7-14(17,2)3;1-13(2)7-4-5-11(14-3)12(17)16(13)9-10-6-8-15-18-10;1-13(2)6-4-5-11(14-3)12(17)16(13)8-10-7-15-9-18-10;2*1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10;1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10;1-12-10-8-16-7-6-14(11(10)15)9-2-4-13-5-3-9;1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9;1-12-9-8-16-7-6-14(11(9)15)10-4-2-3-5-13-10/h6,8,10,14,18H,7,9,11-12H2,1-5H3;8,10-11,14,18H,6-7,9,12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;6,8,11,14H,4-5,7,9H2,1-3H3;7,9,11,14H,4-6,8H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;2-6,11,13H,7-9H2,1H3;2-5,10,12H,6-8H2,1H3;2-4,7,10,12H,5-6,8H2,1H3;2-5,9,12H,6-8H2,1H3
InChIKeyBCLPSTSKXSPILL-UHFFFAOYSA-N
XLogP16.65
TPSA606.21 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds32
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003023.11
LogP ≤ 516.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

CID 157371674
CID 157371674
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-(1H-imidazol-2-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one;3-(methylamino)-1,7-diphenylazepan-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;7-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
CID 157462859
CID 157505252
CID 157505252
1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)-7-phenylazepan-2-one;1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]-7-phenylazepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one;3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(thiophen-3-ylmethyl)azepan-2-one
CID 157676394
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
CID 157906864
CID 157906864
CID 157953387
CID 157953387
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
CID 158063544
CID 158063544
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
3-benzyl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;3-(1H-imidazol-2-ylmethyl)-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,2-oxazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,3-oxazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,3-oxazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(pyridazin-3-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(pyridin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(pyridin-3-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(pyridin-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,3-thiazol-4-yl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one;5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 158259696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCC(C)(C)N(CC2=CC=CC2(C)C)C1=O.CNC1CCCC(C)(C)N(Cc2ccno2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)o2)C1=O.CNC1CCCC(C)(C)N(Cc2cnc(C)s2)C1=O.CNC1CCCC(C)(C)N(Cc2cncs2)C1=O.CNC1CCCC(C)(C)N(Cc2nnco2)C1=O.CNC1CCCC(C)(C)N(Cc2nncs2)C1=O.CNC1COCCN(c2ccccc2)C1=O.CNC1COCCN(c2ccccn2)C1=O.CNC1COCCN(c2cccnc2)C1=O.CNC1COCCN(c2ccncc2)C1=O.
What is the InChIKey of 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?
The InChIKey is BCLPSTSKXSPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C13H21N3O2.C13H21N3OS.C12H20N4O2.C12H20N4OS.C12H16N2O2.3C11H15N3O2/c1-16(2)10-6-8-13(16)12-19-15(20)14(18-5)9-7-11-17(19,3)4;1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4;2*1-10-16-8-11(19-10)9-17-13(18)12(15-4)6-5-7-14(17,2)3;1-13(2)7-4-5-11(14-3)12(17)16(13)9-10-6-8-15-18-10;1-13(2)6-4-5-11(14-3)12(17)16(13)8-10-7-15-9-18-10;2*1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10;1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10;1-12-10-8-16-7-6-14(11(10)15)9-2-4-13-5-3-9;1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9;1-12-9-8-16-7-6-14(11(9)15)10-4-2-3-5-13-10/h6,8,10,14,18H,7,9,11-12H2,1-5H3;8,10-11,14,18H,6-7,9,12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;6,8,11,14H,4-5,7,9H2,1-3H3;7,9,11,14H,4-6,8H2,1-3H3;2*8-9,13H,4-7H2,1-3H3;2-6,11,13H,7-9H2,1H3;2-5,10,12H,6-8H2,1H3;2-4,7,10,12H,5-6,8H2,1H3;2-5,9,12H,6-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 3023.11 g/mol, XLogP of 16.65, 32 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157305874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).