3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C25H26N4O3 — CID 58424350

About 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 58424350) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
• PubChem CID: 58424350
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
• SMILES: CN1OC2(C[C@H](C34CCC(CC3)OC4)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
• InChI: InChI=1S/C25H26N4O3/c1-29-23(27)28-25(32-29)13-22(24-9-7-19(8-10-24)30-15-24)31-21-6-5-18(12-20(21)25)17-4-2-3-16(11-17)14-26/h2-6,11-12,19,22H,7-10,13,15H2,1H3,(H2,27,28)/t19?,22-,24?,25?/m1/s1
• InChIKey: FEWQHBDWIVZFAD-HQNVQEHGSA-N
• XLogP: 3.68
• TPSA: 93.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?

The IUPAC name of 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 58424350) is 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

What is the SMILES notation for 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?

The canonical SMILES for 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CN1OC2(C[C@H](C34CCC(CC3)OC4)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.

What is the InChIKey of 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?

The InChIKey is FEWQHBDWIVZFAD-HQNVQEHGSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-29-23(27)28-25(32-29)13-22(24-9-7-19(8-10-24)30-15-24)31-21-6-5-18(12-20(21)25)17-4-2-3-16(11-17)14-26/h2-6,11-12,19,22H,7-10,13,15H2,1H3,(H2,27,28)/t19?,22-,24?,25?/m1/s1.

What are the key properties of 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?

3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 58424350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).