3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

C23H26FN3O3 — CID 134531711

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 134531711) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-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-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 134531711
• Molecular Formula: C23H26FN3O3
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc([C@H](Nc2c(Nc3c(F)cc(C)c4c3CNC4)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C23H26FN3O3/c1-11-8-15(24)17(14-10-25-9-13(11)14)26-18-19(21(29)20(18)28)27-22(23(3,4)5)16-7-6-12(2)30-16/h6-8,22,25-27H,9-10H2,1-5H3/t22-/m0/s1
• InChIKey: XZEHQGAUKIEIPG-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	4.18
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-7-methyl-2,3-dihydro-1H-isoindol-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-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 134531711) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-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-7-methyl-2,3-dihydro-1H-isoindol-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-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3c(F)cc(C)c4c3CNC4)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-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is XZEHQGAUKIEIPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-11-8-15(24)17(14-10-25-9-13(11)14)26-18-19(21(29)20(18)28)27-22(23(3,4)5)16-7-6-12(2)30-16/h6-8,22,25-27H,9-10H2,1-5H3/t22-/m0/s1.

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

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 411.48 g/mol, XLogP of 4.18, 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-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134531711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).