6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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

C86H130N18O16S2 — CID 91354320

IUPAC6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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
SMILESCNC1C(=O)N(CC2CCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCO2)CCc2ncoc21
InChIInChI=1S/C16H25N3O2.C15H23N3O2S.C15H23N3O2.C14H21N3O4S.C14H21N3O3.C12H17N3O3/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;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)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-13-10-11-9(14-7-18-11)2-4-15(12(10)16)6-8-3-5-17-8/h11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;10-11,13,16H,2-9H2,1H3;9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;7-8,10,13H,2-6H2,1H3
InChIKeySKAXMHYJQMUMGQ-UHFFFAOYSA-N
MW1736.23 g/mol
LogP7.33
Rot. Bonds18

About 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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

6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 (PubChem CID 91354320) has the molecular formula C86H130N18O16S2 and a molecular weight of 1736.23 g/mol. Its IUPAC name is 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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.

Molecular Properties

Compound Name6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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
PubChem CID91354320
Molecular FormulaC86H130N18O16S2
Molecular Weight1736.23 g/mol
Exact Mass1734.94
IUPAC Name6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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
SMILESCNC1C(=O)N(CC2CCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCO2)CCc2ncoc21
InChIInChI=1S/C16H25N3O2.C15H23N3O2S.C15H23N3O2.C14H21N3O4S.C14H21N3O3.C12H17N3O3/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;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)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-13-10-11-9(14-7-18-11)2-4-15(12(10)16)6-8-3-5-17-8/h11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;10-11,13,16H,2-9H2,1H3;9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;7-8,10,13H,2-6H2,1H3
InChIKeySKAXMHYJQMUMGQ-UHFFFAOYSA-N
XLogP7.33
TPSA402.82 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001736.23
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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?
The IUPAC name of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 (CID 91354320) is 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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.
What is the SMILES notation for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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?
The canonical SMILES for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 is CNC1C(=O)N(CC2CCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ncoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ncoc21.CNC1C(=O)N(CC2CCO2)CCc2ncoc21.
What is the InChIKey of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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?
The InChIKey is SKAXMHYJQMUMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C15H23N3O2S.C15H23N3O2.C14H21N3O4S.C14H21N3O3.C12H17N3O3/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11;1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;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)5-6-17(14(12)18)8-10-4-2-3-7-19-10;1-13-10-11-9(14-7-18-11)2-4-15(12(10)16)6-8-3-5-17-8/h11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;10-11,13,16H,2-9H2,1H3;9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;7-8,10,13H,2-6H2,1H3.
What are the key properties of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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?
6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 has a molecular weight of 1736.23 g/mol, XLogP of 7.33, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cyclohexylmethyl)-8-(methylamino)-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;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-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 is sourced from PubChem (CID 91354320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).