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

C26H28FN3O4 — CID 16738956

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

(2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (PubChem CID 16738956) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• PubChem CID: 16738956
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• SMILES: COc1cc(/C=C2\OC(C)(C)CN([C@@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H28FN3O4/c1-17-13-29(16-28-17)21-10-5-18(11-23(21)33-4)12-24-25(32)30(15-26(2,3)34-24)22(14-31)19-6-8-20(27)9-7-19/h5-13,16,22,31H,14-15H2,1-4H3/b24-12-/t22-/m0/s1
• InChIKey: IBDJEBZOSUMDMZ-LRRLVBENSA-N
• XLogP: 4.04
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.04
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 (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

The IUPAC name of (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (CID 16738956) is (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

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

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

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

The InChIKey is IBDJEBZOSUMDMZ-LRRLVBENSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17-13-29(16-28-17)21-10-5-18(11-23(21)33-4)12-24-25(32)30(15-26(2,3)34-24)22(14-31)19-6-8-20(27)9-7-19/h5-13,16,22,31H,14-15H2,1-4H3/b24-12-/t22-/m0/s1.

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

(2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one has a molecular weight of 465.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one is sourced from PubChem (CID 16738956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).