1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H27FN2O3 — CID 86959235

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86959235) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 86959235
• Molecular Formula: C24H27FN2O3
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.20
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: CC1c2cc(F)ccc2CCN1CC(=O)N1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27FN2O3/c1-16-20-14-19(25)6-4-17(20)8-10-26(16)15-24(28)27-9-2-3-21(27)18-5-7-22-23(13-18)30-12-11-29-22/h4-7,13-14,16,21H,2-3,8-12,15H2,1H3
• InChIKey: MNLFJRRWCWLVDU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86959235) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2cc(F)ccc2CCN1CC(=O)N1CCCC1c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is MNLFJRRWCWLVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-16-20-14-19(25)6-4-17(20)8-10-26(16)15-24(28)27-9-2-3-21(27)18-5-7-22-23(13-18)30-12-11-29-22/h4-7,13-14,16,21H,2-3,8-12,15H2,1H3.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 410.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).