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

C26H23ClFN3O2 — CID 1462436

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

1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 1462436) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
• PubChem CID: 1462436
• Molecular Formula: C26H23ClFN3O2
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.15
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
• SMILES: Cc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C26H23ClFN3O2/c1-16-11-19-13-20(25(32)30-24(19)12-17(16)2)15-31(14-18-3-5-21(27)6-4-18)26(33)29-23-9-7-22(28)8-10-23/h3-13H,14-15H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: HGGBBZUZVYRQDV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (CID 1462436) is 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is Cc1cc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C.

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

The InChIKey is HGGBBZUZVYRQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-16-11-19-13-20(25(32)30-24(19)12-17(16)2)15-31(14-18-3-5-21(27)6-4-18)26(33)29-23-9-7-22(28)8-10-23/h3-13H,14-15H2,1-2H3,(H,29,33)(H,30,32).

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

1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 463.94 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 1462436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).