3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile

C25H27FN4O3 — CID 58423939

About 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile

3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (PubChem CID 58423939) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
• PubChem CID: 58423939
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
• SMILES: CC(C)=CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cccc(C#N)c3F)ccc2O1
• InChI: InChI=1S/C25H27FN4O3/c1-15(2)11-17(9-10-31)22-13-25(29-24(28)30(3)33-25)20-12-16(7-8-21(20)32-22)19-6-4-5-18(14-27)23(19)26/h4-8,11-12,17,22,31H,9-10,13H2,1-3H3,(H2,28,29)
• InChIKey: YIVKOMMASPSQMP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?

The IUPAC name of 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (CID 58423939) is 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?

The canonical SMILES for 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is CC(C)=CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cccc(C#N)c3F)ccc2O1.

What is the InChIKey of 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?

The InChIKey is YIVKOMMASPSQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15(2)11-17(9-10-31)22-13-25(29-24(28)30(3)33-25)20-12-16(7-8-21(20)32-22)19-6-4-5-18(14-27)23(19)26/h4-8,11-12,17,22,31H,9-10,13H2,1-3H3,(H2,28,29).

What are the key properties of 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?

3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile has a molecular weight of 450.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58423939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).