1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea

C26H26FN3O4 — CID 93307781

About 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea

1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 93307781) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
• PubChem CID: 93307781
• Molecular Formula: C26H26FN3O4
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.19
• IUPAC Name: 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
• SMILES: COc1cccc(CN(C[C@H]2CC(c3cccc(F)c3)=NO2)C(=O)Nc2ccccc2OC)c1
• InChI: InChI=1S/C26H26FN3O4/c1-32-21-10-5-7-18(13-21)16-30(26(31)28-23-11-3-4-12-25(23)33-2)17-22-15-24(29-34-22)19-8-6-9-20(27)14-19/h3-14,22H,15-17H2,1-2H3,(H,28,31)/t22-/m1/s1
• InChIKey: MZIXIRFBQNODBS-JOCHJYFZSA-N
• XLogP: 5.07
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea?

The IUPAC name of 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea (CID 93307781) is 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea?

The canonical SMILES for 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea is COc1cccc(CN(C[C@H]2CC(c3cccc(F)c3)=NO2)C(=O)Nc2ccccc2OC)c1.

What is the InChIKey of 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea?

The InChIKey is MZIXIRFBQNODBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-32-21-10-5-7-18(13-21)16-30(26(31)28-23-11-3-4-12-25(23)33-2)17-22-15-24(29-34-22)19-8-6-9-20(27)14-19/h3-14,22H,15-17H2,1-2H3,(H,28,31)/t22-/m1/s1.

What are the key properties of 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea?

1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 463.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 93307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).