7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile

C27H10F2N8O2 — CID 70876957

About 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile

7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile (PubChem CID 70876957) has the molecular formula C27H10F2N8O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile.

Molecular Properties

• Compound Name: 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile
• PubChem CID: 70876957
• Molecular Formula: C27H10F2N8O2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.09
• IUPAC Name: 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile
• SMILES: N#Cc1nc2n(c1C#N)C(=O)c1cc(C(CF)(CF)c3ccc4c(c3)-c3nc(C#N)c(C#N)n3C4=O)ccc1-2
• InChI: InChI=1S/C27H10F2N8O2/c28-11-27(12-29,13-2-4-16-17(5-13)24-35-20(8-31)22(10-33)37(24)25(16)38)14-1-3-15-18(6-14)26(39)36-21(9-32)19(7-30)34-23(15)36/h1-6H,11-12H2
• InChIKey: PBKXNKPPAPXUDE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 164.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?

The IUPAC name of 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile (CID 70876957) is 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile.

What is the SMILES notation for 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?

The canonical SMILES for 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile is N#Cc1nc2n(c1C#N)C(=O)c1cc(C(CF)(CF)c3ccc4c(c3)-c3nc(C#N)c(C#N)n3C4=O)ccc1-2.

What is the InChIKey of 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?

The InChIKey is PBKXNKPPAPXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F2N8O2/c28-11-27(12-29,13-2-4-16-17(5-13)24-35-20(8-31)22(10-33)37(24)25(16)38)14-1-3-15-18(6-14)26(39)36-21(9-32)19(7-30)34-23(15)36/h1-6H,11-12H2.

What are the key properties of 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?

7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile has a molecular weight of 516.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,3-dicyano-5-oxoimidazo[2,1-a]isoindol-8-yl)-1,3-difluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile is sourced from PubChem (CID 70876957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).