2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C24H26F3N3O3 — CID 58423819

IUPAC2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N
InChIInChI=1S/C24H26F3N3O3/c1-23(2)11-14(6-7-31-23)20-12-24(29-22(28)30(3)33-24)17-8-13(4-5-19(17)32-20)16-9-15(25)10-18(26)21(16)27/h4-5,8-10,14,20H,6-7,11-12H2,1-3H3,(H2,28,29)
InChIKeyVGGCZZHVYMWUPJ-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.47
Rot. Bonds2

About 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423819) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423819
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N
InChIInChI=1S/C24H26F3N3O3/c1-23(2)11-14(6-7-31-23)20-12-24(29-22(28)30(3)33-24)17-8-13(4-5-19(17)32-20)16-9-15(25)10-18(26)21(16)27/h4-5,8-10,14,20H,6-7,11-12H2,1-3H3,(H2,28,29)
InChIKeyVGGCZZHVYMWUPJ-UHFFFAOYSA-N
XLogP4.47
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423819) is 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N.
What is the InChIKey of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is VGGCZZHVYMWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-23(2)11-14(6-7-31-23)20-12-24(29-22(28)30(3)33-24)17-8-13(4-5-19(17)32-20)16-9-15(25)10-18(26)21(16)27/h4-5,8-10,14,20H,6-7,11-12H2,1-3H3,(H2,28,29).
What are the key properties of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 461.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).