4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one

C27H30FN3O4 — CID 69008039

About 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one

4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (PubChem CID 69008039) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• PubChem CID: 69008039
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• SMILES: COc1cc(C=C2OC(C)(C)CN([C@H](c3ccc(F)cc3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H30FN3O4/c1-17-14-30(16-29-17)22-11-6-19(12-23(22)34-5)13-24-26(33)31(15-27(3,4)35-24)25(18(2)32)20-7-9-21(28)10-8-20/h6-14,16,18,25,32H,15H2,1-5H3/t18-,25+/m1/s1
• InChIKey: UXXRZQNSXIYUSH-CJAUYULYSA-N
• XLogP: 4.43
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

The IUPAC name of 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (CID 69008039) is 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

What is the SMILES notation for 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

The canonical SMILES for 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one is COc1cc(C=C2OC(C)(C)CN([C@H](c3ccc(F)cc3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

The InChIKey is UXXRZQNSXIYUSH-CJAUYULYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-17-14-30(16-29-17)22-11-6-19(12-23(22)34-5)13-24-26(33)31(15-27(3,4)35-24)25(18(2)32)20-7-9-21(28)10-8-20/h6-14,16,18,25,32H,15H2,1-5H3/t18-,25+/m1/s1.

What are the key properties of 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one has a molecular weight of 479.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one is sourced from PubChem (CID 69008039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).