3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile

C23H23FN4O3 — CID 58424427

IUPAC3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
SMILESCN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cc(F)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H23FN4O3/c1-28-22(26)27-23(31-28)11-21(16-3-2-6-29-13-16)30-20-5-4-15(10-19(20)23)17-7-14(12-25)8-18(24)9-17/h4-5,7-10,16,21H,2-3,6,11,13H2,1H3,(H2,26,27)
InChIKeyJPEAHZOVZUXVEK-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.29
Rot. Bonds2

About 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile

3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile (PubChem CID 58424427) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
PubChem CID58424427
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
SMILESCN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cc(F)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H23FN4O3/c1-28-22(26)27-23(31-28)11-21(16-3-2-6-29-13-16)30-20-5-4-15(10-19(20)23)17-7-14(12-25)8-18(24)9-17/h4-5,7-10,16,21H,2-3,6,11,13H2,1H3,(H2,26,27)
InChIKeyJPEAHZOVZUXVEK-UHFFFAOYSA-N
XLogP3.29
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile (CID 58424427) is 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile is CN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cc(F)cc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile?
The InChIKey is JPEAHZOVZUXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-28-22(26)27-23(31-28)11-21(16-3-2-6-29-13-16)30-20-5-4-15(10-19(20)23)17-7-14(12-25)8-18(24)9-17/h4-5,7-10,16,21H,2-3,6,11,13H2,1H3,(H2,26,27).
What are the key properties of 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile?
3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile has a molecular weight of 422.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 58424427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).