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

C24H26FN3O4 — CID 129137488

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

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129137488) 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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129137488
• 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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C24H26FN3O4/c1-6-24(4,5)22(15-10-7-11(2)32-15)28-19-18(20(29)21(19)30)27-17-14(25)9-8-13-12(3)26-23(31)16(13)17/h7-10,12,22,27-28H,6H2,1-5H3,(H,26,31)/t12-,22+/m1/s1
• InChIKey: VDLAFKRKVIAYFB-IPQOISQHSA-N
• XLogP: 4.46
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	4.46
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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 129137488) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1ccc(C)o1.

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

The InChIKey is VDLAFKRKVIAYFB-IPQOISQHSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-6-24(4,5)22(15-10-7-11(2)32-15)28-19-18(20(29)21(19)30)27-17-14(25)9-8-13-12(3)26-23(31)16(13)17/h7-10,12,22,27-28H,6H2,1-5H3,(H,26,31)/t12-,22+/m1/s1.

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

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-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 4.46, 7 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)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129137488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).