1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea

C22H22FN3O3 — CID 166532367

About 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea (PubChem CID 166532367) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
• PubChem CID: 166532367
• Molecular Formula: C22H22FN3O3
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.16
• IUPAC Name: 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2ccc3c(c2)CNC3=O)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1
• InChIKey: LZUITSLTUCNJFS-IBGZPJMESA-N
• XLogP: 4.64
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea?

The IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea (CID 166532367) is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea?

The canonical SMILES for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea is Cc1c([C@@H](NC(=O)Nc2ccc3c(c2)CNC3=O)C(C)C)oc2ccc(F)cc12.

What is the InChIKey of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea?

The InChIKey is LZUITSLTUCNJFS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea?

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea has a molecular weight of 395.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea is sourced from PubChem (CID 166532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).