(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

C25H23F2N3O4 — CID 16738743

IUPAC(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
SMILESCOc1cc(/C=C2\OC[C@H]3COC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F2N3O4/c1-15-10-29(14-28-15)21-6-3-16(7-23(21)32-2)8-24-25(31)30-18(12-34-24)11-33-13-22(30)17-4-5-19(26)20(27)9-17/h3-10,14,18,22H,11-13H2,1-2H3/b24-8-/t18-,22+/m1/s1
InChIKeyBOGUBTXGHLNJHC-MUSOGDBWSA-N
MW467.47 g/mol
LogP3.81
Rot. Bonds4

About (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

(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 (PubChem CID 16738743) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16738743
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name(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
SMILESCOc1cc(/C=C2\OC[C@H]3COC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F2N3O4/c1-15-10-29(14-28-15)21-6-3-16(7-23(21)32-2)8-24-25(31)30-18(12-34-24)11-33-13-22(30)17-4-5-19(26)20(27)9-17/h3-10,14,18,22H,11-13H2,1-2H3/b24-8-/t18-,22+/m1/s1
InChIKeyBOGUBTXGHLNJHC-MUSOGDBWSA-N
XLogP3.81
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 91235984
(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
(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
(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-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 59317665
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\OC[C@H]3COC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is BOGUBTXGHLNJHC-MUSOGDBWSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-15-10-29(14-28-15)21-6-3-16(7-23(21)32-2)8-24-25(31)30-18(12-34-24)11-33-13-22(30)17-4-5-19(26)20(27)9-17/h3-10,14,18,22H,11-13H2,1-2H3/b24-8-/t18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16738743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).