3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C21H20FN3O4 — CID 129150717

About 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129150717) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129150717
• Molecular Formula: C21H20FN3O4
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.14
• IUPAC Name: 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C21H20FN3O4/c1-4-13(14-6-5-10(3)29-14)24-17-18(20(27)19(17)26)25-16-12(22)7-9(2)11-8-23-21(28)15(11)16/h5-7,13,24-25H,4,8H2,1-3H3,(H,23,28)/t13-/m1/s1
• InChIKey: YSOJRXSSHRUMPY-CYBMUJFWSA-N
• XLogP: 3.18
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	3.18
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-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 129150717) is 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2c(F)cc(C)c3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.

What is the InChIKey of 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is YSOJRXSSHRUMPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-4-13(14-6-5-10(3)29-14)24-17-18(20(27)19(17)26)25-16-12(22)7-9(2)11-8-23-21(28)15(11)16/h5-7,13,24-25H,4,8H2,1-3H3,(H,23,28)/t13-/m1/s1.

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

3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 397.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-fluoro-7-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129150717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).