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

C25H26FN3O3 — CID 16738855

IUPAC(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN3O3/c1-16-13-28(15-27-16)22-10-5-19(11-23(22)31-4)12-24-25(30)29(14-17(2)32-24)18(3)20-6-8-21(26)9-7-20/h5-13,15,17-18H,14H2,1-4H3/b24-12-/t17-,18-/m0/s1
InChIKeyOBRQVVBZDVJRGI-GUWGLJCHSA-N
MW435.50 g/mol
LogP4.68
Rot. Bonds5

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

(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (PubChem CID 16738855) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
PubChem CID16738855
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN3O3/c1-16-13-28(15-27-16)22-10-5-19(11-23(22)31-4)12-24-25(30)29(14-17(2)32-24)18(3)20-6-8-21(26)9-7-20/h5-13,15,17-18H,14H2,1-4H3/b24-12-/t17-,18-/m0/s1
InChIKeyOBRQVVBZDVJRGI-GUWGLJCHSA-N
XLogP4.68
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The IUPAC name of (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (CID 16738855) is (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.
What is the SMILES notation for (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The canonical SMILES for (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is COc1cc(/C=C2\O[C@@H](C)CN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
The InChIKey is OBRQVVBZDVJRGI-GUWGLJCHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-13-28(15-27-16)22-10-5-19(11-23(22)31-4)12-24-25(30)29(14-17(2)32-24)18(3)20-6-8-21(26)9-7-20/h5-13,15,17-18H,14H2,1-4H3/b24-12-/t17-,18-/m0/s1.
What are the key properties of (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?
(2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one has a molecular weight of 435.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is sourced from PubChem (CID 16738855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).