1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea

C28H33FN4O4 — CID 139417916

About 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea

1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea (PubChem CID 139417916) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
• PubChem CID: 139417916
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
• SMILES: CC(C)(C)C1=CC(NC(=O)Nc2ccc(C#Cc3ccc(OCCN4CCOCC4)cc3F)cc2)NO1
• InChI: InChI=1S/C28H33FN4O4/c1-28(2,3)25-19-26(32-37-25)31-27(34)30-22-9-5-20(6-10-22)4-7-21-8-11-23(18-24(21)29)36-17-14-33-12-15-35-16-13-33/h5-6,8-11,18-19,26,32H,12-17H2,1-3H3,(H2,30,31,34)
• InChIKey: NULXTMNSDLJKFC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 84.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea (CID 139417916) is 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea is CC(C)(C)C1=CC(NC(=O)Nc2ccc(C#Cc3ccc(OCCN4CCOCC4)cc3F)cc2)NO1.

What is the InChIKey of 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?

The InChIKey is NULXTMNSDLJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-28(2,3)25-19-26(32-37-25)31-27(34)30-22-9-5-20(6-10-22)4-7-21-8-11-23(18-24(21)29)36-17-14-33-12-15-35-16-13-33/h5-6,8-11,18-19,26,32H,12-17H2,1-3H3,(H2,30,31,34).

What are the key properties of 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea?

1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea has a molecular weight of 508.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea is sourced from PubChem (CID 139417916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).