(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]

C24H19F3N4O4 — CID 58476522

IUPAC(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
SMILESCOc1cc(/C=C2\OCCN3C2=NOC32COc3c2cc(F)c(F)c3F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F3N4O4/c1-13-10-30(12-28-13)17-4-3-14(7-18(17)32-2)8-19-23-29-35-24(31(23)5-6-33-19)11-34-22-15(24)9-16(25)20(26)21(22)27/h3-4,7-10,12H,5-6,11H2,1-2H3/b19-8-
InChIKeyYPSIEJGUIWPVOL-UWVJOHFNSA-N
MW484.43 g/mol
LogP3.87
Rot. Bonds3

About (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]

(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] (PubChem CID 58476522) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine].

Molecular Properties

Compound Name(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
PubChem CID58476522
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
SMILESCOc1cc(/C=C2\OCCN3C2=NOC32COc3c2cc(F)c(F)c3F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F3N4O4/c1-13-10-30(12-28-13)17-4-3-14(7-18(17)32-2)8-19-23-29-35-24(31(23)5-6-33-19)11-34-22-15(24)9-16(25)20(26)21(22)27/h3-4,7-10,12H,5-6,11H2,1-2H3/b19-8-
InChIKeyYPSIEJGUIWPVOL-UWVJOHFNSA-N
XLogP3.87
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The IUPAC name of (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] (CID 58476522) is (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine].
What is the SMILES notation for (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The canonical SMILES for (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] is COc1cc(/C=C2\OCCN3C2=NOC32COc3c2cc(F)c(F)c3F)ccc1-n1cnc(C)c1.
What is the InChIKey of (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The InChIKey is YPSIEJGUIWPVOL-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-13-10-30(12-28-13)17-4-3-14(7-18(17)32-2)8-19-23-29-35-24(31(23)5-6-33-19)11-34-22-15(24)9-16(25)20(26)21(22)27/h3-4,7-10,12H,5-6,11H2,1-2H3/b19-8-.
What are the key properties of (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
(8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] has a molecular weight of 484.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8'Z)-5,6,7-trifluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] is sourced from PubChem (CID 58476522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).