1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one

C128H195N29O11S2 — CID 157458688

About 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one

1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one (PubChem CID 157458688) has the molecular formula C128H195N29O11S2 and a molecular weight of 2380.29 g/mol. Its IUPAC name is 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one.

Molecular Properties

• Compound Name: 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
• PubChem CID: 157458688
• Molecular Formula: C128H195N29O11S2
• Molecular Weight: 2380.29 g/mol
• Exact Mass: 2378.50
• IUPAC Name: 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
• SMILES: CNC1CC(C)CCN(Cc2ccccc2)C1=O.CNC1CC(C)CCN(Cc2ccccn2)C1=O.CNC1CC(C)CCN(Cc2cccnc2)C1=O.CNC1CC(C)CCN(Cc2cccnn2)C1=O.CNC1CC(C)CCN(Cc2ccncc2)C1=O.CNC1CC(C)CCN(c2cc[nH]c2)C1=O.CNC1CC(C)CCN(c2ccoc2)C1=O.CNC1CC(C)CCN(c2ccsc2)C1=O.CNC1CC(C)CCN(c2cnc[nH]2)C1=O.CNC1CC(C)CCN(c2cscn2)C1=O
• InChI: InChI=1S/C15H22N2O.3C14H21N3O.C13H20N4O.C12H19N3O.C12H18N2O2.C12H18N2OS.C11H18N4O.C11H17N3OS/c1-12-8-9-17(15(18)14(10-12)16-2)11-13-6-4-3-5-7-13;1-11-5-8-17(14(18)13(9-11)15-2)10-12-3-6-16-7-4-12;1-11-5-7-17(14(18)13(8-11)15-2)10-12-4-3-6-16-9-12;1-11-6-8-17(14(18)13(9-11)15-2)10-12-5-3-4-7-16-12;1-10-5-7-17(13(18)12(8-10)14-2)9-11-4-3-6-15-16-11;1-9-4-6-15(10-3-5-14-8-10)12(16)11(7-9)13-2;2*1-9-3-5-14(10-4-6-16-8-10)12(15)11(7-9)13-2;1-8-3-4-15(10-6-13-7-14-10)11(16)9(5-8)12-2;1-8-3-4-14(10-6-16-7-13-10)11(15)9(5-8)12-2/h3-7,12,14,16H,8-11H2,1-2H3;3-4,6-7,11,13,15H,5,8-10H2,1-2H3;3-4,6,9,11,13,15H,5,7-8,10H2,1-2H3;3-5,7,11,13,15H,6,8-10H2,1-2H3;3-4,6,10,12,14H,5,7-9H2,1-2H3;3,5,8-9,11,13-14H,4,6-7H2,1-2H3;2*4,6,8-9,11,13H,3,5,7H2,1-2H3;6-9,12H,3-5H2,1-2H3,(H,13,14);6-9,12H,3-5H2,1-2H3
• InChIKey: BTQYIGDKWBJCAV-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 458.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.29
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?

The IUPAC name of 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one (CID 157458688) is 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one.

What is the SMILES notation for 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?

The canonical SMILES for 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one is CNC1CC(C)CCN(Cc2ccccc2)C1=O.CNC1CC(C)CCN(Cc2ccccn2)C1=O.CNC1CC(C)CCN(Cc2cccnc2)C1=O.CNC1CC(C)CCN(Cc2cccnn2)C1=O.CNC1CC(C)CCN(Cc2ccncc2)C1=O.CNC1CC(C)CCN(c2cc[nH]c2)C1=O.CNC1CC(C)CCN(c2ccoc2)C1=O.CNC1CC(C)CCN(c2ccsc2)C1=O.CNC1CC(C)CCN(c2cnc[nH]2)C1=O.CNC1CC(C)CCN(c2cscn2)C1=O.

What is the InChIKey of 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?

The InChIKey is BTQYIGDKWBJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.3C14H21N3O.C13H20N4O.C12H19N3O.C12H18N2O2.C12H18N2OS.C11H18N4O.C11H17N3OS/c1-12-8-9-17(15(18)14(10-12)16-2)11-13-6-4-3-5-7-13;1-11-5-8-17(14(18)13(9-11)15-2)10-12-3-6-16-7-4-12;1-11-5-7-17(14(18)13(8-11)15-2)10-12-4-3-6-16-9-12;1-11-6-8-17(14(18)13(9-11)15-2)10-12-5-3-4-7-16-12;1-10-5-7-17(13(18)12(8-10)14-2)9-11-4-3-6-15-16-11;1-9-4-6-15(10-3-5-14-8-10)12(16)11(7-9)13-2;2*1-9-3-5-14(10-4-6-16-8-10)12(15)11(7-9)13-2;1-8-3-4-15(10-6-13-7-14-10)11(16)9(5-8)12-2;1-8-3-4-14(10-6-16-7-13-10)11(15)9(5-8)12-2/h3-7,12,14,16H,8-11H2,1-2H3;3-4,6-7,11,13,15H,5,8-10H2,1-2H3;3-4,6,9,11,13,15H,5,7-8,10H2,1-2H3;3-5,7,11,13,15H,6,8-10H2,1-2H3;3-4,6,10,12,14H,5,7-9H2,1-2H3;3,5,8-9,11,13-14H,4,6-7H2,1-2H3;2*4,6,8-9,11,13H,3,5,7H2,1-2H3;6-9,12H,3-5H2,1-2H3,(H,13,14);6-9,12H,3-5H2,1-2H3.

What are the key properties of 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?

1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one has a molecular weight of 2380.29 g/mol, XLogP of 14.49, 25 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-methyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridazin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-3-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one;5-methyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one is sourced from PubChem (CID 157458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).