1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone

C26H25FN2O3 — CID 134257741

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (PubChem CID 134257741) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
• PubChem CID: 134257741
• Molecular Formula: C26H25FN2O3
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.18
• IUPAC Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
• SMILES: O=C(CC1c2c(F)cccc2-c2cncn21)C1CCC(c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C26H25FN2O3/c27-20-3-1-2-19-22-14-28-15-29(22)21(26(19)20)13-23(30)17-6-4-16(5-7-17)18-8-9-24-25(12-18)32-11-10-31-24/h1-3,8-9,12,14-17,21H,4-7,10-11,13H2
• InChIKey: GBZZUKOKLJPHNR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?

The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (CID 134257741) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?

The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is O=C(CC1c2c(F)cccc2-c2cncn21)C1CCC(c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?

The InChIKey is GBZZUKOKLJPHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-20-3-1-2-19-22-14-28-15-29(22)21(26(19)20)13-23(30)17-6-4-16(5-7-17)18-8-9-24-25(12-18)32-11-10-31-24/h1-3,8-9,12,14-17,21H,4-7,10-11,13H2.

What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone has a molecular weight of 432.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is sourced from PubChem (CID 134257741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).