1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea

C29H30FN3O4 — CID 23969536

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 23969536) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
• PubChem CID: 23969536
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
• SMILES: COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C29H30FN3O4/c1-18-13-19(2)24-16-21(28(34)32-25(24)14-18)17-33(29(35)31-23-8-6-22(30)7-9-23)12-11-20-5-10-26(36-3)27(15-20)37-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,31,35)(H,32,34)
• InChIKey: OBNFONSIYCPPJA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (CID 23969536) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)Nc2ccc(F)cc2)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?

The InChIKey is OBNFONSIYCPPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-18-13-19(2)24-16-21(28(34)32-25(24)14-18)17-33(29(35)31-23-8-6-22(30)7-9-23)12-11-20-5-10-26(36-3)27(15-20)37-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,31,35)(H,32,34).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 503.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 23969536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).