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

C25H25F2N3O3 — CID 69006006

IUPAC2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one
SMILESCc1cn(-c2ccc(C=C3OC(C)CN([C@H](c4ccc(F)cc4)[C@@H](C)O)C3=O)cc2F)cn1
InChIInChI=1S/C25H25F2N3O3/c1-15-12-29(14-28-15)22-9-4-18(10-21(22)27)11-23-25(32)30(13-16(2)33-23)24(17(3)31)19-5-7-20(26)8-6-19/h4-12,14,16-17,24,31H,13H2,1-3H3/t16?,17-,24+/m1/s1
InChIKeyZGNCYZAYROSILV-CLGWFSLVSA-N
MW453.49 g/mol
LogP4.17
Rot. Bonds5

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

2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one (PubChem CID 69006006) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one
PubChem CID69006006
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one
SMILESCc1cn(-c2ccc(C=C3OC(C)CN([C@H](c4ccc(F)cc4)[C@@H](C)O)C3=O)cc2F)cn1
InChIInChI=1S/C25H25F2N3O3/c1-15-12-29(14-28-15)22-9-4-18(10-21(22)27)11-23-25(32)30(13-16(2)33-23)24(17(3)31)19-5-7-20(26)8-6-19/h4-12,14,16-17,24,31H,13H2,1-3H3/t16?,17-,24+/m1/s1
InChIKeyZGNCYZAYROSILV-CLGWFSLVSA-N
XLogP4.17
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(2Z)-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16738989
4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 69008039
(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 91036092
(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 68719011
2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one
CID 69008295
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-one
CID 74394599
(3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170833
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(1R,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one;(1S,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 159867183
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
CID 25143208

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one?
The IUPAC name of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one (CID 69006006) is 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one.
What is the SMILES notation for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one?
The canonical SMILES for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one is Cc1cn(-c2ccc(C=C3OC(C)CN([C@H](c4ccc(F)cc4)[C@@H](C)O)C3=O)cc2F)cn1.
What is the InChIKey of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one?
The InChIKey is ZGNCYZAYROSILV-CLGWFSLVSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-15-12-29(14-28-15)22-9-4-18(10-21(22)27)11-23-25(32)30(13-16(2)33-23)24(17(3)31)19-5-7-20(26)8-6-19/h4-12,14,16-17,24,31H,13H2,1-3H3/t16?,17-,24+/m1/s1.
What are the key properties of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one?
2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one has a molecular weight of 453.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 69006006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).