(2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one

C24H25FN4O3 — CID 24965239

About (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one

(2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (PubChem CID 24965239) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• PubChem CID: 24965239
• Molecular Formula: C24H25FN4O3
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.19
• IUPAC Name: (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
• SMILES: COc1cc(/C=C2/OC(C)(C)CN(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1
• InChI: InChI=1S/C24H25FN4O3/c1-16-26-15-29(27-16)20-10-7-18(11-21(20)31-4)12-22-23(30)28(14-24(2,3)32-22)13-17-5-8-19(25)9-6-17/h5-12,15H,13-14H2,1-4H3/b22-12+
• InChIKey: RNGIWZNSQSBIQG-WSDLNYQXSA-N
• XLogP: 3.90
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
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 (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one?

The IUPAC name of (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one (CID 24965239) is (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one.

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

The canonical SMILES for (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one is COc1cc(/C=C2/OC(C)(C)CN(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1.

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

The InChIKey is RNGIWZNSQSBIQG-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16-26-15-29(27-16)20-10-7-18(11-21(20)31-4)12-22-23(30)28(14-24(2,3)32-22)13-17-5-8-19(25)9-6-17/h5-12,15H,13-14H2,1-4H3/b22-12+.

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

(2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one has a molecular weight of 436.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one is sourced from PubChem (CID 24965239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).