6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C171H261N39O32S5 — CID 158216492

IUPAC6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCN1CCC(CN2CCc3ncoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21.CNC1C(=O)N(CC2COC2)CCc2ncoc21
InChIInChI=1S/C17H28N4O2.2C16H26N4O2.C15H23N3O2S.2C14H21N3O4S.2C14H21N3O3.C13H19N3O3.2C13H19N3O2S.C12H17N3O3/c1-3-20-9-6-4-5-7-13(20)11-21-10-8-14-16(23-12-19-14)15(18-2)17(21)22;1-3-19-7-4-12(5-8-19)10-20-9-6-13-15(22-11-18-13)14(17-2)16(20)21;1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10;1-15-12-13-11(16-9-21-13)4-5-17(14(12)18)7-10-3-2-6-22(19,20)8-10;1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-20-13)4-5-17(14(12)18)7-10-3-2-6-19-8-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9;1-14-11-12-10(15-8-18-12)4-5-16(13(11)17)7-9-3-2-6-19-9;1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h12-13,15,18H,3-11H2,1-2H3;2*11-12,14,17H,3-10H2,1-2H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;2*9-10,12,15H,2-8H2,1H3;3*8-9,11,14H,2-7H2,1H3;7-8,10,13H,2-6H2,1H3
InChIKeyGCSGBJMTFNSYLT-UHFFFAOYSA-N
MW3535.54 g/mol
LogP10.08
Rot. Bonds39

About 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 158216492) has the molecular formula C171H261N39O32S5 and a molecular weight of 3535.54 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID158216492
Molecular FormulaC171H261N39O32S5
Molecular Weight3535.54 g/mol
Exact Mass3532.86
IUPAC Name6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCN1CCC(CN2CCc3ncoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21.CNC1C(=O)N(CC2COC2)CCc2ncoc21
InChIInChI=1S/C17H28N4O2.2C16H26N4O2.C15H23N3O2S.2C14H21N3O4S.2C14H21N3O3.C13H19N3O3.2C13H19N3O2S.C12H17N3O3/c1-3-20-9-6-4-5-7-13(20)11-21-10-8-14-16(23-12-19-14)15(18-2)17(21)22;1-3-19-7-4-12(5-8-19)10-20-9-6-13-15(22-11-18-13)14(17-2)16(20)21;1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10;1-15-12-13-11(16-9-21-13)4-5-17(14(12)18)7-10-3-2-6-22(19,20)8-10;1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-20-13)4-5-17(14(12)18)7-10-3-2-6-19-8-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9;1-14-11-12-10(15-8-18-12)4-5-16(13(11)17)7-9-3-2-6-19-9;1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h12-13,15,18H,3-11H2,1-2H3;2*11-12,14,17H,3-10H2,1-2H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;2*9-10,12,15H,2-8H2,1H3;3*8-9,11,14H,2-7H2,1H3;7-8,10,13H,2-6H2,1H3
InChIKeyGCSGBJMTFNSYLT-UHFFFAOYSA-N
XLogP10.08
TPSA815.36 Ų
H-Bond Donors12
H-Bond Acceptors62
Rotatable Bonds39
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003535.54
LogP ≤ 510.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1062

Analyze 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 158216492) is 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CCN1CCC(CN2CCc3ncoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21.CNC1C(=O)N(CC2COC2)CCc2ncoc21.
What is the InChIKey of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is GCSGBJMTFNSYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.2C16H26N4O2.C15H23N3O2S.2C14H21N3O4S.2C14H21N3O3.C13H19N3O3.2C13H19N3O2S.C12H17N3O3/c1-3-20-9-6-4-5-7-13(20)11-21-10-8-14-16(23-12-19-14)15(18-2)17(21)22;1-3-19-7-4-12(5-8-19)10-20-9-6-13-15(22-11-18-13)14(17-2)16(20)21;1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-15-12-13-11(16-9-21-13)2-5-17(14(12)18)8-10-3-6-22(19,20)7-4-10;1-15-12-13-11(16-9-21-13)4-5-17(14(12)18)7-10-3-2-6-22(19,20)8-10;1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-20-13)4-5-17(14(12)18)7-10-3-2-6-19-8-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9;1-14-11-12-10(15-8-18-12)4-5-16(13(11)17)7-9-3-2-6-19-9;1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h12-13,15,18H,3-11H2,1-2H3;2*11-12,14,17H,3-10H2,1-2H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;2*9-10,12,15H,2-8H2,1H3;3*8-9,11,14H,2-7H2,1H3;7-8,10,13H,2-6H2,1H3.
What are the key properties of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 3535.54 g/mol, XLogP of 10.08, 39 rotatable bonds, 12 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 158216492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).