3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

C24H26FN3O4 — CID 129155138

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 129155138) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129155138
• Molecular Formula: C24H26FN3O4
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.19
• IUPAC Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)NC4C)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C24H26FN3O4/c1-10-9-13(25)17(16-15(10)12(3)26-23(16)31)27-18-19(21(30)20(18)29)28-22(24(4,5)6)14-8-7-11(2)32-14/h7-9,12,22,27-28H,1-6H3,(H,26,31)/t12?,22-/m0/s1
• InChIKey: KGMVBHMJJRFVQJ-BOSPWLJNSA-N
• XLogP: 4.38
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	4.38
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-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 129155138) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)NC4C)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is KGMVBHMJJRFVQJ-BOSPWLJNSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-10-9-13(25)17(16-15(10)12(3)26-23(16)31)27-18-19(21(30)20(18)29)28-22(24(4,5)6)14-8-7-11(2)32-14/h7-9,12,22,27-28H,1-6H3,(H,26,31)/t12?,22-/m0/s1.

What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 439.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129155138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).