(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one

C26H26FN3O3 — CID 24781613

IUPAC(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
SMILESCOc1cc(/C=C2\CC[C@H]3COC[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-13-29(16-28-17)23-10-3-18(12-25(23)32-2)11-20-6-9-22-14-33-15-24(30(22)26(20)31)19-4-7-21(27)8-5-19/h3-5,7-8,10-13,16,22,24H,6,9,14-15H2,1-2H3/b20-11+/t22-,24-/m0/s1
InChIKeyBXROQVWZXUNIAS-KQNISRCQSA-N
MW447.51 g/mol
LogP4.47
Rot. Bonds4

About (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one

(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one (PubChem CID 24781613) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
PubChem CID24781613
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
SMILESCOc1cc(/C=C2\CC[C@H]3COC[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-13-29(16-28-17)23-10-3-18(12-25(23)32-2)11-20-6-9-22-14-33-15-24(30(22)26(20)31)19-4-7-21(27)8-5-19/h3-5,7-8,10-13,16,22,24H,6,9,14-15H2,1-2H3/b20-11+/t22-,24-/m0/s1
InChIKeyBXROQVWZXUNIAS-KQNISRCQSA-N
XLogP4.47
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one with MolForge

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Related Compounds

(3S,6E,8aS)-3-(3,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24780734
(3R,6E)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67463343
(3E,6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
CID 69076074
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 69072979
(6R,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 67461426
(3Z,6R,9aR)-6-(3,4-difluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 16738743
(3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67461496
(3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 24781748
(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
CID 67461469
(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
CID 67462939
(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid
CID 69069811
(5S,8R)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 91101991

Frequently Asked Questions

What is the IUPAC name of (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one (CID 24781613) is (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one is COc1cc(/C=C2\CC[C@H]3COC[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?
The InChIKey is BXROQVWZXUNIAS-KQNISRCQSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-13-29(16-28-17)23-10-3-18(12-25(23)32-2)11-20-6-9-22-14-33-15-24(30(22)26(20)31)19-4-7-21(27)8-5-19/h3-5,7-8,10-13,16,22,24H,6,9,14-15H2,1-2H3/b20-11+/t22-,24-/m0/s1.
What are the key properties of (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one has a molecular weight of 447.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 24781613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).