3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol

C24H26F3N3O3 — CID 58423802

IUPAC3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3F)ccc2O1
InChIInChI=1S/C24H26F3N3O3/c1-13(2)8-15(6-7-31)21-12-24(29-23(28)30(3)33-24)18-9-14(4-5-20(18)32-21)17-10-16(25)11-19(26)22(17)27/h4-5,8-11,15,21,31H,6-7,12H2,1-3H3,(H2,28,29)
InChIKeyFKUAIAKGVUFZRF-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.23
Rot. Bonds5

About 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol

3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (PubChem CID 58423802) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol.

Molecular Properties

Compound Name3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
PubChem CID58423802
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3F)ccc2O1
InChIInChI=1S/C24H26F3N3O3/c1-13(2)8-15(6-7-31)21-12-24(29-23(28)30(3)33-24)18-9-14(4-5-20(18)32-21)17-10-16(25)11-19(26)22(17)27/h4-5,8-11,15,21,31H,6-7,12H2,1-3H3,(H2,28,29)
InChIKeyFKUAIAKGVUFZRF-UHFFFAOYSA-N
XLogP4.23
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The IUPAC name of 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (CID 58423802) is 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol.
What is the SMILES notation for 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The canonical SMILES for 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is CC(C)=CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3F)ccc2O1.
What is the InChIKey of 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The InChIKey is FKUAIAKGVUFZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-13(2)8-15(6-7-31)21-12-24(29-23(28)30(3)33-24)18-9-14(4-5-20(18)32-21)17-10-16(25)11-19(26)22(17)27/h4-5,8-11,15,21,31H,6-7,12H2,1-3H3,(H2,28,29).
What are the key properties of 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol has a molecular weight of 461.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is sourced from PubChem (CID 58423802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).