6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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

C62H94N12O10S2 — CID 90970748

About 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 90970748) has the molecular formula C62H94N12O10S2 and a molecular weight of 1231.64 g/mol. Its IUPAC name is 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 Name: 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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: 90970748
• Molecular Formula: C62H94N12O10S2
• Molecular Weight: 1231.64 g/mol
• Exact Mass: 1230.67
• IUPAC Name: 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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
• SMILES: CNC1C(=O)N(CC2CC3CCCC2C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21
• InChI: InChI=1S/C17H25N3O2.C16H25N3O2.C15H23N3O2S.C14H21N3O4S/c1-18-15-16-14(19-10-22-16)5-6-20(17(15)21)9-13-8-11-3-2-4-12(13)7-11;1-17-14-15-13(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;1-15-12-13-11(16-9-21-13)5-6-17(14(12)18)8-10-4-2-3-7-22(10,19)20/h10-13,15,18H,2-9H2,1H3;11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;9-10,12,15H,2-8H2,1H3
• InChIKey: VKIAYBBDIMYQQJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 267.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 90970748) is 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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(CC2CC3CCCC2C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.

What is the InChIKey of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 VKIAYBBDIMYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C16H25N3O2.C15H23N3O2S.C14H21N3O4S/c1-18-15-16-14(19-10-22-16)5-6-20(17(15)21)9-13-8-11-3-2-4-12(13)7-11;1-17-14-15-13(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;1-15-12-13-11(16-9-21-13)5-6-17(14(12)18)8-10-4-2-3-7-22(10,19)20/h10-13,15,18H,2-9H2,1H3;11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;9-10,12,15H,2-8H2,1H3.

What are the key properties of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 1231.64 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-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-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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 90970748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).