2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol

C30H29FN4O2 — CID 122499399

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol (PubChem CID 122499399) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol
• PubChem CID: 122499399
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol
• SMILES: OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1ncc(-c4ccccc4)o1)C(C3)C2
• InChI: InChI=1S/C30H29FN4O2/c31-23-8-4-7-22-25-15-32-17-34(25)24(28(22)23)11-27(36)30-12-18-9-20(13-30)35(21(10-18)14-30)29-33-16-26(37-29)19-5-2-1-3-6-19/h1-8,15-18,20-21,24,27,36H,9-14H2
• InChIKey: YZDWCKZLTAQMDG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 67.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol (CID 122499399) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol.

What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol is OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1ncc(-c4ccccc4)o1)C(C3)C2.

What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The InChIKey is YZDWCKZLTAQMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c31-23-8-4-7-22-25-15-32-17-34(25)24(28(22)23)11-27(36)30-12-18-9-20(13-30)35(21(10-18)14-30)29-33-16-26(37-29)19-5-2-1-3-6-19/h1-8,15-18,20-21,24,27,36H,9-14H2.

What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol has a molecular weight of 496.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol is sourced from PubChem (CID 122499399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).