1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea

C26H22FN5O2 — CID 66981599

About 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 66981599) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 66981599
• Molecular Formula: C26H22FN5O2
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c1
• InChI: InChI=1S/C26H22FN5O2/c1-14-4-3-5-16(10-14)31-26(34)32-17-6-7-19(22(27)11-17)18-8-9-20(24-28-12-15(2)30-24)23-21(18)13-29-25(23)33/h3-12H,13H2,1-2H3,(H,28,30)(H,29,33)(H2,31,32,34)
• InChIKey: ZREUKAPFUPCPEC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 66981599) is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c1.

What is the InChIKey of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?

The InChIKey is ZREUKAPFUPCPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-14-4-3-5-16(10-14)31-26(34)32-17-6-7-19(22(27)11-17)18-8-9-20(24-28-12-15(2)30-24)23-21(18)13-29-25(23)33/h3-12H,13H2,1-2H3,(H,28,30)(H,29,33)(H2,31,32,34).

What are the key properties of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 455.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 66981599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).