3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea

C27H26FN3O2 — CID 1462434

About 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea

3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 1462434) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
• PubChem CID: 1462434
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
• SMILES: Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C27H26FN3O2/c1-18-12-22-14-23(26(32)30-25(22)13-19(18)2)17-31(16-21-8-10-24(28)11-9-21)27(33)29-15-20-6-4-3-5-7-20/h3-14H,15-17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: ZPGQAGGWENEEGK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea (CID 1462434) is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea is Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The InChIKey is ZPGQAGGWENEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-12-22-14-23(26(32)30-25(22)13-19(18)2)17-31(16-21-8-10-24(28)11-9-21)27(33)29-15-20-6-4-3-5-7-20/h3-14H,15-17H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 443.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 1462434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).