3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C22H22FN3O4 — CID 129137882

About 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129137882) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129137882
• Molecular Formula: C22H22FN3O4
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.16
• IUPAC Name: 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3(C)C)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C22H22FN3O4/c1-5-13(14-9-6-10(2)30-14)24-17-18(20(28)19(17)27)25-16-12(23)8-7-11-15(16)21(29)26-22(11,3)4/h6-9,13,24-25H,5H2,1-4H3,(H,26,29)/t13-/m1/s1
• InChIKey: CUGYIPYEVNFJMW-CYBMUJFWSA-N
• XLogP: 3.61
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 129137882) is 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3(C)C)c(=O)c1=O)c1ccc(C)o1.

What is the InChIKey of 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is CUGYIPYEVNFJMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-5-13(14-9-6-10(2)30-14)24-17-18(20(28)19(17)27)25-16-12(23)8-7-11-15(16)21(29)26-22(11,3)4/h6-9,13,24-25H,5H2,1-4H3,(H,26,29)/t13-/m1/s1.

What are the key properties of 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 411.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129137882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).