(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

C25H27FN4O3 — CID 24965594

IUPAC(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN(C(C)(C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H27FN4O3/c1-16-14-29(25(3,4)19-7-9-20(26)10-8-19)24(31)23(33-16)13-18-6-11-21(22(12-18)32-5)30-15-27-17(2)28-30/h6-13,15-16H,14H2,1-5H3/b23-13-/t16-/m0/s1
InChIKeyGTQFJLLCVDSVNE-YOBACFSGSA-N
MW450.51 g/mol
LogP4.25
Rot. Bonds5

About (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (PubChem CID 24965594) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
PubChem CID24965594
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN(C(C)(C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H27FN4O3/c1-16-14-29(25(3,4)19-7-9-20(26)10-8-19)24(31)23(33-16)13-18-6-11-21(22(12-18)32-5)30-15-27-17(2)28-30/h6-13,15-16H,14H2,1-5H3/b23-13-/t16-/m0/s1
InChIKeyGTQFJLLCVDSVNE-YOBACFSGSA-N
XLogP4.25
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 57821186
2-(4-fluorophenoxy)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 45836853
2-(3-methylphenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45883371
1-(4-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-(m-tolyloxy)ethanone
CID 30858027
1-(2-Methoxyphenyl)-4-[1-(4-methylphenyl)-1H-1,2,4-triazole-3-carbonyl]piperazine
CID 42692629
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholin-3-one
CID 16738821
(2Z,6R)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholin-3-one
CID 16738822
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 16738823
(2Z,6R)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 16738824
(2Z,6R)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 16738854
(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 16738855
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
CID 16739018

Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The IUPAC name of (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (CID 24965594) is (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.
What is the SMILES notation for (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The canonical SMILES for (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is COc1cc(/C=C2\O[C@@H](C)CN(C(C)(C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1.
What is the InChIKey of (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The InChIKey is GTQFJLLCVDSVNE-YOBACFSGSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16-14-29(25(3,4)19-7-9-20(26)10-8-19)24(31)23(33-16)13-18-6-11-21(22(12-18)32-5)30-15-27-17(2)28-30/h6-13,15-16H,14H2,1-5H3/b23-13-/t16-/m0/s1.
What are the key properties of (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
(2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one has a molecular weight of 450.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is sourced from PubChem (CID 24965594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).