3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

C21H22FN3O5 — CID 129156261

About 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 129156261) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129156261
• Molecular Formula: C21H22FN3O5
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.15
• IUPAC Name: 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
• SMILES: CCC(Nc1c(Nc2c(OC)cc(F)c3c2C(O)NC3)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C21H22FN3O5/c1-4-12(13-6-5-9(2)30-13)24-17-18(20(27)19(17)26)25-16-14(29-3)7-11(22)10-8-23-21(28)15(10)16/h5-7,12,21,23-25,28H,4,8H2,1-3H3
• InChIKey: QLNSRVVKAIJWLY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 112.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (CID 129156261) is 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2c(OC)cc(F)c3c2C(O)NC3)c(=O)c1=O)c1ccc(C)o1.

What is the InChIKey of 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is QLNSRVVKAIJWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-4-12(13-6-5-9(2)30-13)24-17-18(20(27)19(17)26)25-16-14(29-3)7-11(22)10-8-23-21(28)15(10)16/h5-7,12,21,23-25,28H,4,8H2,1-3H3.

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

3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 415.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-fluoro-3-hydroxy-5-methoxy-2,3-dihydro-1H-isoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).