6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C123H186N30O19S10 — CID 157196240

IUPAC6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCC(C)(C)N1CCc2ncoc2C(NC)C1=O.CCN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ncoc21.CNC1C(=O)N(C(C)C)CCc2ncoc21.CNC1C(=O)N(C)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2)CCc2ncsc21.CNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ncsc21.CNC1C(=O)N(CC2CCCSC2)CCc2ncsc21.CNC1C(=O)N(CC2CCS(=O)(=O)C2)CCc2ncsc21.CNC1C(=O)N(CC2CCSCC2)CCc2ncsc21
InChIInChI=1S/3C14H21N3OS2.2C13H19N3O3S2.C13H21N3O2.C12H19N3O2.C11H17N3O2.C10H15N3O2.C9H13N3O2/c1-15-12-13-11(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;1-15-12-13-11(16-9-20-13)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-14-11-12-10(15-8-20-12)2-4-16(13(11)17)6-9-3-5-21(18,19)7-9;1-14-11-12-10(15-8-20-12)4-5-16(13(11)17)7-9-3-2-6-21(9,18)19;1-5-13(2,3)16-7-6-9-11(18-8-15-9)10(14-4)12(16)17;1-12(2,3)15-6-5-8-10(17-7-14-8)9(13-4)11(15)16;1-7(2)14-5-4-8-10(16-6-13-8)9(12-3)11(14)15;1-3-13-5-4-7-9(15-6-12-7)8(11-2)10(13)14;1-10-7-8-6(11-5-14-8)3-4-12(2)9(7)13/h3*9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3;8,10,14H,5-7H2,1-4H3;7,9,13H,5-6H2,1-4H3;6-7,9,12H,4-5H2,1-3H3;6,8,11H,3-5H2,1-2H3;5,7,10H,3-4H2,1-2H3
InChIKeyAQGZGWCBCNHFFP-UHFFFAOYSA-N
MW2709.70 g/mol
LogP10.17
Rot. Bonds24

About 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 157196240) has the molecular formula C123H186N30O19S10 and a molecular weight of 2709.70 g/mol. Its IUPAC name is 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID157196240
Molecular FormulaC123H186N30O19S10
Molecular Weight2709.70 g/mol
Exact Mass2707.17
IUPAC Name6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCC(C)(C)N1CCc2ncoc2C(NC)C1=O.CCN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ncoc21.CNC1C(=O)N(C(C)C)CCc2ncoc21.CNC1C(=O)N(C)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2)CCc2ncsc21.CNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ncsc21.CNC1C(=O)N(CC2CCCSC2)CCc2ncsc21.CNC1C(=O)N(CC2CCS(=O)(=O)C2)CCc2ncsc21.CNC1C(=O)N(CC2CCSCC2)CCc2ncsc21
InChIInChI=1S/3C14H21N3OS2.2C13H19N3O3S2.C13H21N3O2.C12H19N3O2.C11H17N3O2.C10H15N3O2.C9H13N3O2/c1-15-12-13-11(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;1-15-12-13-11(16-9-20-13)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-14-11-12-10(15-8-20-12)2-4-16(13(11)17)6-9-3-5-21(18,19)7-9;1-14-11-12-10(15-8-20-12)4-5-16(13(11)17)7-9-3-2-6-21(9,18)19;1-5-13(2,3)16-7-6-9-11(18-8-15-9)10(14-4)12(16)17;1-12(2,3)15-6-5-8-10(17-7-14-8)9(13-4)11(15)16;1-7(2)14-5-4-8-10(16-6-13-8)9(12-3)11(14)15;1-3-13-5-4-7-9(15-6-12-7)8(11-2)10(13)14;1-10-7-8-6(11-5-14-8)3-4-12(2)9(7)13/h3*9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3;8,10,14H,5-7H2,1-4H3;7,9,13H,5-6H2,1-4H3;6-7,9,12H,4-5H2,1-3H3;6,8,11H,3-5H2,1-2H3;5,7,10H,3-4H2,1-2H3
InChIKeyAQGZGWCBCNHFFP-UHFFFAOYSA-N
XLogP10.17
TPSA586.28 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds24
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002709.70
LogP ≤ 510.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Analyze 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-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-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 157196240) is 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CCC(C)(C)N1CCc2ncoc2C(NC)C1=O.CCN1CCc2ncoc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ncoc21.CNC1C(=O)N(C(C)C)CCc2ncoc21.CNC1C(=O)N(C)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2)CCc2ncsc21.CNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ncsc21.CNC1C(=O)N(CC2CCCSC2)CCc2ncsc21.CNC1C(=O)N(CC2CCS(=O)(=O)C2)CCc2ncsc21.CNC1C(=O)N(CC2CCSCC2)CCc2ncsc21.
What is the InChIKey of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is AQGZGWCBCNHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H21N3OS2.2C13H19N3O3S2.C13H21N3O2.C12H19N3O2.C11H17N3O2.C10H15N3O2.C9H13N3O2/c1-15-12-13-11(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;1-15-12-13-11(16-9-20-13)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-14-11-12-10(15-8-20-12)2-4-16(13(11)17)6-9-3-5-21(18,19)7-9;1-14-11-12-10(15-8-20-12)4-5-16(13(11)17)7-9-3-2-6-21(9,18)19;1-5-13(2,3)16-7-6-9-11(18-8-15-9)10(14-4)12(16)17;1-12(2,3)15-6-5-8-10(17-7-14-8)9(13-4)11(15)16;1-7(2)14-5-4-8-10(16-6-13-8)9(12-3)11(14)15;1-3-13-5-4-7-9(15-6-12-7)8(11-2)10(13)14;1-10-7-8-6(11-5-14-8)3-4-12(2)9(7)13/h3*9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3;8,10,14H,5-7H2,1-4H3;7,9,13H,5-6H2,1-4H3;6-7,9,12H,4-5H2,1-3H3;6,8,11H,3-5H2,1-2H3;5,7,10H,3-4H2,1-2H3.
What are the key properties of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 2709.70 g/mol, XLogP of 10.17, 24 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(1,1-dioxothiolan-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(2-methylbutan-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-propan-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-methyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 157196240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).