1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea

C27H26FN3O4 — CID 1437319

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea (PubChem CID 1437319) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea
• PubChem CID: 1437319
• Molecular Formula: C27H26FN3O4
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea
• SMILES: COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C27H26FN3O4/c1-34-24-15-19-14-20(26(32)29-23(19)16-25(24)35-2)17-31(13-12-18-8-4-3-5-9-18)27(33)30-22-11-7-6-10-21(22)28/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: BKOZWRXZWLKUPT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea (CID 1437319) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea.

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

The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea is COc1cc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC.

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

The InChIKey is BKOZWRXZWLKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-34-24-15-19-14-20(26(32)29-23(19)16-25(24)35-2)17-31(13-12-18-8-4-3-5-9-18)27(33)30-22-11-7-6-10-21(22)28/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,32)(H,30,33).

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

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea has a molecular weight of 475.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 1437319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).