3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C47H50F2N6O8 — CID 159918864

About 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 159918864) has the molecular formula C47H50F2N6O8 and a molecular weight of 864.95 g/mol. Its IUPAC name is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 159918864
• Molecular Formula: C47H50F2N6O8
• Molecular Weight: 864.95 g/mol
• Exact Mass: 864.37
• IUPAC Name: 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C24H26FN3O4.C23H24FN3O4/c1-10-9-15(32-12(10)3)22(24(4,5)6)28-19-18(20(29)21(19)30)27-17-14(25)8-7-13-11(2)26-23(31)16(13)17;1-10-6-9-14(31-10)21(23(3,4)5)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-11(2)25-22(30)15(12)16/h7-9,11,22,27-28H,1-6H3,(H,26,31);6-9,11,21,26-27H,1-5H3,(H,25,30)/t11-,22+;11-,21+/m11/s1
• InChIKey: NYDKCXCFBYBDOE-DVKUAZBYSA-N
• XLogP: 8.45
• TPSA: 200.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	864.95
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 159918864) is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)o1.

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

The InChIKey is NYDKCXCFBYBDOE-DVKUAZBYSA-N. The full InChI is InChI=1S/C24H26FN3O4.C23H24FN3O4/c1-10-9-15(32-12(10)3)22(24(4,5)6)28-19-18(20(29)21(19)30)27-17-14(25)8-7-13-11(2)26-23(31)16(13)17;1-10-6-9-14(31-10)21(23(3,4)5)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-11(2)25-22(30)15(12)16/h7-9,11,22,27-28H,1-6H3,(H,26,31);6-9,11,21,26-27H,1-5H3,(H,25,30)/t11-,22+;11-,21+/m11/s1.

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

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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 864.95 g/mol, XLogP of 8.45, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]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)propyl]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 159918864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).