5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C26H27FN4O4 — CID 45219121

About 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 45219121) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 45219121
• Molecular Formula: C26H27FN4O4
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: O=C1CCC(CCC(=O)N2CCCC2c2nc3ccc(F)cc3[nH]2)(Cc2ccc3c(c2)OCO3)N1
• InChI: InChI=1S/C26H27FN4O4/c27-17-4-5-18-19(13-17)29-25(28-18)20-2-1-11-31(20)24(33)8-10-26(9-7-23(32)30-26)14-16-3-6-21-22(12-16)35-15-34-21/h3-6,12-13,20H,1-2,7-11,14-15H2,(H,28,29)(H,30,32)
• InChIKey: CHZGWHIYPIDZHT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 45219121) is 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCC(CCC(=O)N2CCCC2c2nc3ccc(F)cc3[nH]2)(Cc2ccc3c(c2)OCO3)N1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is CHZGWHIYPIDZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c27-17-4-5-18-19(13-17)29-25(28-18)20-2-1-11-31(20)24(33)8-10-26(9-7-23(32)30-26)14-16-3-6-21-22(12-16)35-15-34-21/h3-6,12-13,20H,1-2,7-11,14-15H2,(H,28,29)(H,30,32).

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 478.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 45219121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).