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

C28H25FN4O2 — CID 122499018

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

1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (PubChem CID 122499018) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
• PubChem CID: 122499018
• Molecular Formula: C28H25FN4O2
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.20
• IUPAC Name: 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
• SMILES: O=C(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1nc4ccccc4o1)C(C3)C2
• InChI: InChI=1S/C28H25FN4O2/c29-20-5-3-4-19-23-14-30-15-32(23)22(26(19)20)10-25(34)28-11-16-8-17(12-28)33(18(9-16)13-28)27-31-21-6-1-2-7-24(21)35-27/h1-7,14-18,22H,8-13H2
• InChIKey: LIKWJSSDNOIJEJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (CID 122499018) is 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

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

The canonical SMILES for 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is O=C(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1nc4ccccc4o1)C(C3)C2.

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

The InChIKey is LIKWJSSDNOIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c29-20-5-3-4-19-23-14-30-15-32(23)22(26(19)20)10-25(34)28-11-16-8-17(12-28)33(18(9-16)13-28)27-31-21-6-1-2-7-24(21)35-27/h1-7,14-18,22H,8-13H2.

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

1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone has a molecular weight of 468.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is sourced from PubChem (CID 122499018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).