(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

C26H24F3N3O3 — CID 90867734

IUPAC(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESCOc1cc(C=C2OC[C@H]3CCC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24F3N3O3/c1-15-12-31(14-30-15)22-7-6-16(8-23(22)34-2)9-24-26(33)32-18(13-35-24)4-3-5-21(32)17-10-19(27)25(29)20(28)11-17/h6-12,14,18,21H,3-5,13H2,1-2H3/t18-,21+/m1/s1
InChIKeyJRONOZRAAQIDMK-NQIIRXRSSA-N
MW483.49 g/mol
LogP5.10
Rot. Bonds4

About (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (PubChem CID 90867734) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
PubChem CID90867734
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESCOc1cc(C=C2OC[C@H]3CCC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24F3N3O3/c1-15-12-31(14-30-15)22-7-6-16(8-23(22)34-2)9-24-26(33)32-18(13-35-24)4-3-5-21(32)17-10-19(27)25(29)20(28)11-17/h6-12,14,18,21H,3-5,13H2,1-2H3/t18-,21+/m1/s1
InChIKeyJRONOZRAAQIDMK-NQIIRXRSSA-N
XLogP5.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781751
(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
(8aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 67379031
(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
(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
(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
(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
(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-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 69068868
(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
(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
(4R,7E,9aS)-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-sulfinic acid
CID 70665925

Frequently Asked Questions

What is the IUPAC name of (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (CID 90867734) is (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is COc1cc(C=C2OC[C@H]3CCC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The InChIKey is JRONOZRAAQIDMK-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-15-12-31(14-30-15)22-7-6-16(8-23(22)34-2)9-24-26(33)32-18(13-35-24)4-3-5-21(32)17-10-19(27)25(29)20(28)11-17/h6-12,14,18,21H,3-5,13H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one has a molecular weight of 483.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 90867734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).