1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol

C28H36FN3O5 — CID 46023823

About 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 46023823) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 46023823
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)CC(O)COc1ccccc1C
• InChI: InChI=1S/C28H36FN3O5/c1-21-6-3-4-7-26(21)36-20-24(33)18-31(12-5-15-34-2)19-25-27(22-8-10-23(29)11-9-22)30-37-28(25)32-13-16-35-17-14-32/h3-4,6-11,24,33H,5,12-20H2,1-2H3
• InChIKey: GOTOOOXAXFGWIW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 80.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 46023823) is 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol is COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)CC(O)COc1ccccc1C.

What is the InChIKey of 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is GOTOOOXAXFGWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-21-6-3-4-7-26(21)36-20-24(33)18-31(12-5-15-34-2)19-25-27(22-8-10-23(29)11-9-22)30-37-28(25)32-13-16-35-17-14-32/h3-4,6-11,24,33H,5,12-20H2,1-2H3.

What are the key properties of 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?

1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 513.61 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 46023823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).