2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride

C22H24ClFN2O3 — CID 138621403

About 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride (PubChem CID 138621403) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride
• PubChem CID: 138621403
• Molecular Formula: C22H24ClFN2O3
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride
• SMILES: Cl.O=C1c2ccc(F)cc2CN1C1CCCN(CC2COc3ccccc3O2)C1
• InChI: InChI=1S/C22H23FN2O3.ClH/c23-16-7-8-19-15(10-16)11-25(22(19)26)17-4-3-9-24(12-17)13-18-14-27-20-5-1-2-6-21(20)28-18;/h1-2,5-8,10,17-18H,3-4,9,11-14H2;1H
• InChIKey: HKMLWNMISVFLHV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride?

The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride (CID 138621403) is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride.

What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride?

The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride is Cl.O=C1c2ccc(F)cc2CN1C1CCCN(CC2COc3ccccc3O2)C1.

What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride?

The InChIKey is HKMLWNMISVFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3.ClH/c23-16-7-8-19-15(10-16)11-25(22(19)26)17-4-3-9-24(12-17)13-18-14-27-20-5-1-2-6-21(20)28-18;/h1-2,5-8,10,17-18H,3-4,9,11-14H2;1H.

What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride?

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride has a molecular weight of 418.90 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-fluoro-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 138621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).