6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

C18H16FN3O4 — CID 167899353

About 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 167899353) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 167899353
• Molecular Formula: C18H16FN3O4
• Molecular Weight: 357.34 g/mol
• Exact Mass: 357.11
• IUPAC Name: 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
• SMILES: Cc1c(C(=O)N2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)oc2c(F)cccc12
• InChI: InChI=1S/C18H16FN3O4/c1-9-11-3-2-4-12(19)16(11)26-15(9)17(24)22-6-5-10(8-22)13-7-14(23)21-18(25)20-13/h2-4,7,10H,5-6,8H2,1H3,(H2,20,21,23,25)
• InChIKey: IKKBHNQGQFTQBV-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.34
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (CID 167899353) is 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is Cc1c(C(=O)N2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)oc2c(F)cccc12.

What is the InChIKey of 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is IKKBHNQGQFTQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-9-11-3-2-4-12(19)16(11)26-15(9)17(24)22-6-5-10(8-22)13-7-14(23)21-18(25)20-13/h2-4,7,10H,5-6,8H2,1H3,(H2,20,21,23,25).

What are the key properties of 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?

6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 357.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167899353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).