3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one

C24H29N5O3 — CID 71931446

About 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71931446) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 71931446
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCCN(C(C)c3nc(-c4cccnc4)no3)CC2)cc1
• InChI: InChI=1S/C24H29N5O3/c1-18(24-26-23(27-32-24)20-5-3-12-25-17-20)28-13-4-14-29(16-15-28)22(30)11-8-19-6-9-21(31-2)10-7-19/h3,5-7,9-10,12,17-18H,4,8,11,13-16H2,1-2H3
• InChIKey: NUJMJPQHMZBHOS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 84.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one (CID 71931446) is 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(C)c3nc(-c4cccnc4)no3)CC2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is NUJMJPQHMZBHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-18(24-26-23(27-32-24)20-5-3-12-25-17-20)28-13-4-14-29(16-15-28)22(30)11-8-19-6-9-21(31-2)10-7-19/h3,5-7,9-10,12,17-18H,4,8,11,13-16H2,1-2H3.

What are the key properties of 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one?

3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 435.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71931446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).