6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C152H173N51O25S3 — CID 158102490

IUPAC6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCc1nc(N2CCc3ncoc3C(NC)C2=O)no1.CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ncsc21.CNC1C(=O)N(c2ccccc2)CCc2ncoc21.CNC1C(=O)N(c2ccccn2)CCc2ncoc21.CNC1C(=O)N(c2cccnc2)CCc2ncoc21.CNC1C(=O)N(c2cccnn2)CCc2ncoc21.CNC1C(=O)N(c2ccncc2)CCc2ncoc21.CNC1C(=O)N(c2ccncn2)CCc2ncoc21.CNC1C(=O)N(c2cnccn2)CCc2ncoc21.CNC1C(=O)N(c2ncco2)CCc2ncoc21.CNC1C(=O)N(c2noc(C)n2)CCc2ncoc21
InChIInChI=1S/C16H21N3OS.C14H15N3O2.3C13H14N4O2.C13H16N4OS2.C12H15N5O3.3C12H13N5O2.C11H13N5O3.C11H12N4O3/c1-16(2)6-4-11(8-16)9-19-7-5-12-14(21-10-18-12)13(17-3)15(19)20;1-15-12-13-11(16-9-19-13)7-8-17(14(12)18)10-5-3-2-4-6-10;1-14-11-12-10(16-8-19-12)4-7-17(13(11)18)9-2-5-15-6-3-9;1-14-11-12-10(16-8-19-12)4-6-17(13(11)18)9-3-2-5-15-7-9;1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10;1-8-15-5-9(20-8)6-17-4-3-10-12(19-7-16-10)11(14-2)13(17)18;1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)9-6-14-3-4-15-9;1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9;1-13-10-11-8(14-7-19-11)4-6-17(12(10)18)9-3-2-5-15-16-9;1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17;1-12-8-9-7(14-6-18-9)2-4-15(10(8)16)11-13-3-5-17-11/h4,6,8,10,13,17H,5,7,9H2,1-3H3;2-6,9,12,15H,7-8H2,1H3;2-3,5-6,8,11,14H,4,7H2,1H3;2-3,5,7-8,11,14H,4,6H2,1H3;2-4,6,8,11,14H,5,7H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;6,9,13H,3-5H2,1-2H3;3-4,6-7,10,13H,2,5H2,1H3;2,4,6-7,10,13H,3,5H2,1H3;2-3,5,7,10,13H,4,6H2,1H3;5,8,12H,3-4H2,1-2H3;3,5-6,8,12H,2,4H2,1H3
InChIKeyFPKXHYJSHVWHTE-UHFFFAOYSA-N
MW3210.59 g/mol
LogP10.49
Rot. Bonds27

About 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 158102490) has the molecular formula C152H173N51O25S3 and a molecular weight of 3210.59 g/mol. Its IUPAC name is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID158102490
Molecular FormulaC152H173N51O25S3
Molecular Weight3210.59 g/mol
Exact Mass3208.30
IUPAC Name6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCc1nc(N2CCc3ncoc3C(NC)C2=O)no1.CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ncsc21.CNC1C(=O)N(c2ccccc2)CCc2ncoc21.CNC1C(=O)N(c2ccccn2)CCc2ncoc21.CNC1C(=O)N(c2cccnc2)CCc2ncoc21.CNC1C(=O)N(c2cccnn2)CCc2ncoc21.CNC1C(=O)N(c2ccncc2)CCc2ncoc21.CNC1C(=O)N(c2ccncn2)CCc2ncoc21.CNC1C(=O)N(c2cnccn2)CCc2ncoc21.CNC1C(=O)N(c2ncco2)CCc2ncoc21.CNC1C(=O)N(c2noc(C)n2)CCc2ncoc21
InChIInChI=1S/C16H21N3OS.C14H15N3O2.3C13H14N4O2.C13H16N4OS2.C12H15N5O3.3C12H13N5O2.C11H13N5O3.C11H12N4O3/c1-16(2)6-4-11(8-16)9-19-7-5-12-14(21-10-18-12)13(17-3)15(19)20;1-15-12-13-11(16-9-19-13)7-8-17(14(12)18)10-5-3-2-4-6-10;1-14-11-12-10(16-8-19-12)4-7-17(13(11)18)9-2-5-15-6-3-9;1-14-11-12-10(16-8-19-12)4-6-17(13(11)18)9-3-2-5-15-7-9;1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10;1-8-15-5-9(20-8)6-17-4-3-10-12(19-7-16-10)11(14-2)13(17)18;1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)9-6-14-3-4-15-9;1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9;1-13-10-11-8(14-7-19-11)4-6-17(12(10)18)9-3-2-5-15-16-9;1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17;1-12-8-9-7(14-6-18-9)2-4-15(10(8)16)11-13-3-5-17-11/h4,6,8,10,13,17H,5,7,9H2,1-3H3;2-6,9,12,15H,7-8H2,1H3;2-3,5-6,8,11,14H,4,7H2,1H3;2-3,5,7-8,11,14H,4,6H2,1H3;2-4,6,8,11,14H,5,7H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;6,9,13H,3-5H2,1-2H3;3-4,6-7,10,13H,2,5H2,1H3;2,4,6-7,10,13H,3,5H2,1H3;2-3,5,7,10,13H,4,6H2,1H3;5,8,12H,3-4H2,1-2H3;3,5-6,8,12H,2,4H2,1H3
InChIKeyFPKXHYJSHVWHTE-UHFFFAOYSA-N
XLogP10.49
TPSA906.93 Ų
H-Bond Donors12
H-Bond Acceptors67
Rotatable Bonds27
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003210.59
LogP ≤ 510.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1067

Analyze 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

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What is the IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 158102490) is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CCc1nc(N2CCc3ncoc3C(NC)C2=O)no1.CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ncsc21.CNC1C(=O)N(c2ccccc2)CCc2ncoc21.CNC1C(=O)N(c2ccccn2)CCc2ncoc21.CNC1C(=O)N(c2cccnc2)CCc2ncoc21.CNC1C(=O)N(c2cccnn2)CCc2ncoc21.CNC1C(=O)N(c2ccncc2)CCc2ncoc21.CNC1C(=O)N(c2ccncn2)CCc2ncoc21.CNC1C(=O)N(c2cnccn2)CCc2ncoc21.CNC1C(=O)N(c2ncco2)CCc2ncoc21.CNC1C(=O)N(c2noc(C)n2)CCc2ncoc21.
What is the InChIKey of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is FPKXHYJSHVWHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.C14H15N3O2.3C13H14N4O2.C13H16N4OS2.C12H15N5O3.3C12H13N5O2.C11H13N5O3.C11H12N4O3/c1-16(2)6-4-11(8-16)9-19-7-5-12-14(21-10-18-12)13(17-3)15(19)20;1-15-12-13-11(16-9-19-13)7-8-17(14(12)18)10-5-3-2-4-6-10;1-14-11-12-10(16-8-19-12)4-7-17(13(11)18)9-2-5-15-6-3-9;1-14-11-12-10(16-8-19-12)4-6-17(13(11)18)9-3-2-5-15-7-9;1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10;1-8-15-5-9(20-8)6-17-4-3-10-12(19-7-16-10)11(14-2)13(17)18;1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)9-6-14-3-4-15-9;1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9;1-13-10-11-8(14-7-19-11)4-6-17(12(10)18)9-3-2-5-15-16-9;1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17;1-12-8-9-7(14-6-18-9)2-4-15(10(8)16)11-13-3-5-17-11/h4,6,8,10,13,17H,5,7,9H2,1-3H3;2-6,9,12,15H,7-8H2,1H3;2-3,5-6,8,11,14H,4,7H2,1H3;2-3,5,7-8,11,14H,4,6H2,1H3;2-4,6,8,11,14H,5,7H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;6,9,13H,3-5H2,1-2H3;3-4,6-7,10,13H,2,5H2,1H3;2,4,6-7,10,13H,3,5H2,1H3;2-3,5,7,10,13H,4,6H2,1H3;5,8,12H,3-4H2,1-2H3;3,5-6,8,12H,2,4H2,1H3.
What are the key properties of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 3210.59 g/mol, XLogP of 10.49, 27 rotatable bonds, 12 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(5-methyl-1,2,4-oxadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 158102490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).