1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone

C20H28N4O2 — CID 129343921

About 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone

1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 129343921) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
• PubChem CID: 129343921
• Molecular Formula: C20H28N4O2
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.22
• IUPAC Name: 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)N2CCC[C@@H](N(C)Cc3noc(C)n3)CC2)cc1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-8-17(9-7-15)13-20(25)24-11-4-5-18(10-12-24)23(3)14-19-21-16(2)26-22-19/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m1/s1
• InChIKey: XYFAXUJELIYWIP-GOSISDBHSA-N
• XLogP: 2.74
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone?

The IUPAC name of 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone (CID 129343921) is 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone.

What is the SMILES notation for 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone?

The canonical SMILES for 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC[C@@H](N(C)Cc3noc(C)n3)CC2)cc1.

What is the InChIKey of 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone?

The InChIKey is XYFAXUJELIYWIP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-6-8-17(9-7-15)13-20(25)24-11-4-5-18(10-12-24)23(3)14-19-21-16(2)26-22-19/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone?

1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 129343921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).