1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C26H24FN3O3 — CID 1449331

About 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1449331) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1449331
• Molecular Formula: C26H24FN3O3
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C26H24FN3O3/c1-17-7-10-19-14-20(25(31)28-23(19)13-17)16-30(15-18-8-11-21(27)12-9-18)26(32)29-22-5-3-4-6-24(22)33-2/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: NBBXNMCXBWJKCM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1449331) is 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O.

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

The InChIKey is NBBXNMCXBWJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-17-7-10-19-14-20(25(31)28-23(19)13-17)16-30(15-18-8-11-21(27)12-9-18)26(32)29-22-5-3-4-6-24(22)33-2/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,32).

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

1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 445.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1449331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).