1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C31H33FN4O2 — CID 122498958

About 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 122498958) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

• Compound Name: 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• PubChem CID: 122498958
• Molecular Formula: C31H33FN4O2
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.26
• IUPAC Name: 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• SMILES: CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(c3ncc(-c4ccccc4)o3)C(C2)C1
• InChI: InChI=1S/C31H33FN4O2/c1-2-31(28(37)14-25-29-23(9-6-10-24(29)32)26-17-33-19-36(25)26)15-20-11-12-35(22(13-20)16-31)30-34-18-27(38-30)21-7-4-3-5-8-21/h3-10,17-20,22,25,28,37H,2,11-16H2,1H3
• InChIKey: BJNWKMMUMITWLM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 67.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The IUPAC name of 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 122498958) is 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

What is the SMILES notation for 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The canonical SMILES for 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(c3ncc(-c4ccccc4)o3)C(C2)C1.

What is the InChIKey of 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The InChIKey is BJNWKMMUMITWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-2-31(28(37)14-25-29-23(9-6-10-24(29)32)26-17-33-19-36(25)26)15-20-11-12-35(22(13-20)16-31)30-34-18-27(38-30)21-7-4-3-5-8-21/h3-10,17-20,22,25,28,37H,2,11-16H2,1H3.

What are the key properties of 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 512.63 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-ethyl-2-(5-phenyl-1,3-oxazol-2-yl)-2-azabicyclo[3.3.1]nonan-7-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 122498958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).