[3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium

C24H25FN3O4+ — CID 163701902

About [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium

[3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium (PubChem CID 163701902) has the molecular formula C24H25FN3O4+ and a molecular weight of 438.48 g/mol. Its IUPAC name is [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium.

Molecular Properties

• Compound Name: [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium
• PubChem CID: 163701902
• Molecular Formula: C24H25FN3O4+
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.18
• IUPAC Name: [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium
• SMILES: Cc1ccc(C(/C=[NH+]/c2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C24H24FN3O4/c1-11-6-9-16(32-11)14(24(3,4)5)10-26-19-20(22(30)21(19)29)28-18-15(25)8-7-13-12(2)27-23(31)17(13)18/h6-10,12,14,28H,1-5H3,(H,27,31)/p+1/b26-10+/t12-,14?/m0/s1
• InChIKey: KBSZILYMDBKALH-KKNJELASSA-O
• XLogP: 2.48
• TPSA: 102.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium?

The IUPAC name of [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium (CID 163701902) is [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium.

What is the SMILES notation for [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium?

The canonical SMILES for [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium is Cc1ccc(C(/C=[NH+]/c2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium?

The InChIKey is KBSZILYMDBKALH-KKNJELASSA-O. The full InChI is InChI=1S/C24H24FN3O4/c1-11-6-9-16(32-11)14(24(3,4)5)10-26-19-20(22(30)21(19)29)28-18-15(25)8-7-13-12(2)27-23(31)17(13)18/h6-10,12,14,28H,1-5H3,(H,27,31)/p+1/b26-10+/t12-,14?/m0/s1.

What are the key properties of [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium?

[3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium has a molecular weight of 438.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-dimethyl-2-(5-methylfuran-2-yl)butylidene]-[2-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]azanium is sourced from PubChem (CID 163701902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).