2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone

C22H23FN4O3 — CID 126858241

About 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 126858241) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 126858241
• Molecular Formula: C22H23FN4O3
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc2c1OCCO2)N1CCN(CCn2cnc3cc(F)ccc32)CC1
• InChI: InChI=1S/C22H23FN4O3/c23-16-4-5-19-18(14-16)24-15-27(19)11-8-25-6-9-26(10-7-25)22(28)17-2-1-3-20-21(17)30-13-12-29-20/h1-5,14-15H,6-13H2
• InChIKey: PHTXFPRKEQVJRI-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone (CID 126858241) is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCN(CCn2cnc3cc(F)ccc32)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone?

The InChIKey is PHTXFPRKEQVJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-16-4-5-19-18(14-16)24-15-27(19)11-8-25-6-9-26(10-7-25)22(28)17-2-1-3-20-21(17)30-13-12-29-20/h1-5,14-15H,6-13H2.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 126858241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).