1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea

C22H22F3N3O2 — CID 150749204

About 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea

1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea (PubChem CID 150749204) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
• PubChem CID: 150749204
• Molecular Formula: C22H22F3N3O2
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(C(=O)Nc1ccc(F)cc1)C(C)c1c[nH]c(=O)c2c(F)cc(F)cc12
• InChI: InChI=1S/C22H22F3N3O2/c1-12(2)11-28(22(30)27-16-6-4-14(23)5-7-16)13(3)18-10-26-21(29)20-17(18)8-15(24)9-19(20)25/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: JVMSUSNWFZWYHK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?

The IUPAC name of 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea (CID 150749204) is 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea.

What is the SMILES notation for 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?

The canonical SMILES for 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea is CC(C)CN(C(=O)Nc1ccc(F)cc1)C(C)c1c[nH]c(=O)c2c(F)cc(F)cc12.

What is the InChIKey of 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?

The InChIKey is JVMSUSNWFZWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-12(2)11-28(22(30)27-16-6-4-14(23)5-7-16)13(3)18-10-26-21(29)20-17(18)8-15(24)9-19(20)25/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,27,30).

What are the key properties of 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea?

1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea has a molecular weight of 417.43 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 150749204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).