(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one

C25H22F2N4O3 — CID 46214986

IUPAC(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one
SMILESCOc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22F2N4O3/c1-15-13-30(14-28-15)21-6-5-16(9-22(21)33-2)8-17-4-3-7-31-24(17)29-34-23(25(31)32)18-10-19(26)12-20(27)11-18/h5-6,8-14,23H,3-4,7H2,1-2H3/b17-8+
InChIKeyZVQADJZRUKIVDU-CAOOACKPSA-N
MW464.47 g/mol
LogP4.56
Rot. Bonds4

About (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one

(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one (PubChem CID 46214986) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one.

Molecular Properties

Compound Name(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one
PubChem CID46214986
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one
SMILESCOc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22F2N4O3/c1-15-13-30(14-28-15)21-6-5-16(9-22(21)33-2)8-17-4-3-7-31-24(17)29-34-23(25(31)32)18-10-19(26)12-20(27)11-18/h5-6,8-14,23H,3-4,7H2,1-2H3/b17-8+
InChIKeyZVQADJZRUKIVDU-CAOOACKPSA-N
XLogP4.56
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one?
The IUPAC name of (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one (CID 46214986) is (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one.
What is the SMILES notation for (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one?
The canonical SMILES for (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one is COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1.
What is the InChIKey of (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one?
The InChIKey is ZVQADJZRUKIVDU-CAOOACKPSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-15-13-30(14-28-15)21-6-5-16(9-22(21)33-2)8-17-4-3-7-31-24(17)29-34-23(25(31)32)18-10-19(26)12-20(27)11-18/h5-6,8-14,23H,3-4,7H2,1-2H3/b17-8+.
What are the key properties of (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one?
(9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one has a molecular weight of 464.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazin-4-one is sourced from PubChem (CID 46214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).