3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea

C24H28FN4O2+ — CID 7141164

About 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea

3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea (PubChem CID 7141164) has the molecular formula C24H28FN4O2+ and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
• PubChem CID: 7141164
• Molecular Formula: C24H28FN4O2+
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
• SMILES: Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3F)cc2c1
• InChI: InChI=1S/C24H27FN4O2/c1-17-8-9-21-18(14-17)15-19(23(30)26-21)16-29(13-12-28-10-4-5-11-28)24(31)27-22-7-3-2-6-20(22)25/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3,(H,26,30)(H,27,31)/p+1
• InChIKey: ISHPXJLQCCZWSC-UHFFFAOYSA-O
• XLogP: 2.69
• TPSA: 69.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The IUPAC name of 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea (CID 7141164) is 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea.

What is the SMILES notation for 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The canonical SMILES for 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea is Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3F)cc2c1.

What is the InChIKey of 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The InChIKey is ISHPXJLQCCZWSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27FN4O2/c1-17-8-9-21-18(14-17)15-19(23(30)26-21)16-29(13-12-28-10-4-5-11-28)24(31)27-22-7-3-2-6-20(22)25/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3,(H,26,30)(H,27,31)/p+1.

What are the key properties of 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea has a molecular weight of 423.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea is sourced from PubChem (CID 7141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).