(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione

C29H31FN4O5 — CID 58053813

About (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053813) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053813
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• SMILES: CCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3c2)CC1
• InChI: InChI=1S/C29H31FN4O5/c1-3-8-32-9-11-33(12-10-32)20-5-7-21-19(13-20)14-23(39-21)29(15-24(35)31-28(29)37)17-34-16-18-4-6-22(38-2)26(30)25(18)27(34)36/h4-7,13-14H,3,8-12,15-17H2,1-2H3,(H,31,35,37)/t29-/m1/s1
• InChIKey: RCHPWPQGTCZTFG-GDLZYMKVSA-N
• XLogP: 3.05
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (CID 58053813) is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is CCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3c2)CC1.

What is the InChIKey of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

The InChIKey is RCHPWPQGTCZTFG-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-3-8-32-9-11-33(12-10-32)20-5-7-21-19(13-20)14-23(39-21)29(15-24(35)31-28(29)37)17-34-16-18-4-6-22(38-2)26(30)25(18)27(34)36/h4-7,13-14H,3,8-12,15-17H2,1-2H3,(H,31,35,37)/t29-/m1/s1.

What are the key properties of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione has a molecular weight of 534.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-propylpiperazin-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).