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

C26H27F2N3O4 — CID 69005968

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

4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (PubChem CID 69005968) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

Molecular Properties

• Compound Name: 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• PubChem CID: 69005968
• Molecular Formula: C26H27F2N3O4
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.20
• IUPAC Name: 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• SMILES: COc1cc(C=C2OC(C)CN([C@H](c3ccc(F)c(F)c3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27F2N3O4/c1-15-12-30(14-29-15)22-8-5-18(9-23(22)34-4)10-24-26(33)31(13-16(2)35-24)25(17(3)32)19-6-7-20(27)21(28)11-19/h5-12,14,16-17,25,32H,13H2,1-4H3/t16?,17-,25+/m1/s1
• InChIKey: KPGRBLDOHNDGLN-JDSODNTQSA-N
• XLogP: 4.18
• 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	483.52
LogP ≤ 5	4.18
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-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The IUPAC name of 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (CID 69005968) is 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

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

The canonical SMILES for 4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is COc1cc(C=C2OC(C)CN([C@H](c3ccc(F)c(F)c3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is KPGRBLDOHNDGLN-JDSODNTQSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-15-12-30(14-29-15)22-8-5-18(9-23(22)34-4)10-24-26(33)31(13-16(2)35-24)25(17(3)32)19-6-7-20(27)21(28)11-19/h5-12,14,16-17,25,32H,13H2,1-4H3/t16?,17-,25+/m1/s1.

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

4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one has a molecular weight of 483.52 g/mol, XLogP of 4.18, 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-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is sourced from PubChem (CID 69005968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).