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

C23H24FN3O4 — CID 129137484

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 129137484) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129137484
• Molecular Formula: C23H24FN3O4
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.18
• IUPAC Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-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)NC3)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C23H24FN3O4/c1-5-23(3,4)21(14-9-6-11(2)31-14)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-10-25-22(30)15(12)16/h6-9,21,26-27H,5,10H2,1-4H3,(H,25,30)/t21-/m0/s1
• InChIKey: QLMGZHCMFBBUPL-NRFANRHFSA-N
• XLogP: 3.90
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	3.90
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-[(5-fluoro-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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 129137484) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-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-[(5-fluoro-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-[(5-fluoro-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)NC3)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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is QLMGZHCMFBBUPL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-5-23(3,4)21(14-9-6-11(2)31-14)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-10-25-22(30)15(12)16/h6-9,21,26-27H,5,10H2,1-4H3,(H,25,30)/t21-/m0/s1.

What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[(5-fluoro-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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 425.46 g/mol, XLogP of 3.90, 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-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129137484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).