1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone

C26H32FN3O4 — CID 46820723

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 46820723) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 46820723
• Molecular Formula: C26H32FN3O4
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.24
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CN2CCN(CC(=O)N3CCCC3c3ccc4c(c3)OCCO4)CC2)cc1F
• InChI: InChI=1S/C26H32FN3O4/c1-32-23-6-4-19(15-21(23)27)17-28-9-11-29(12-10-28)18-26(31)30-8-2-3-22(30)20-5-7-24-25(16-20)34-14-13-33-24/h4-7,15-16,22H,2-3,8-14,17-18H2,1H3
• InChIKey: MVNCTZGMOTWLLD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 46820723) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(CN2CCN(CC(=O)N3CCCC3c3ccc4c(c3)OCCO4)CC2)cc1F.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is MVNCTZGMOTWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-32-23-6-4-19(15-21(23)27)17-28-9-11-29(12-10-28)18-26(31)30-8-2-3-22(30)20-5-7-24-25(16-20)34-14-13-33-24/h4-7,15-16,22H,2-3,8-14,17-18H2,1H3.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 469.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46820723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).