3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

C27H26FN3O2 — CID 1467483

About 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (PubChem CID 1467483) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• PubChem CID: 1467483
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• SMILES: Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C27H26FN3O2/c1-18-5-3-7-20(15-18)13-14-31(27(33)29-24-11-9-23(28)10-12-24)17-22-16-21-8-4-6-19(2)25(21)30-26(22)32/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: NMBMZKBVFMFAOY-UHFFFAOYSA-N
• XLogP: 5.56
• 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	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The IUPAC name of 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (CID 1467483) is 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The canonical SMILES for 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

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

What are the key properties of 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 443.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 1467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).