3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile

C26H29FN4O3 — CID 58424753

IUPAC3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4CF)cc32)N=C1N
InChIInChI=1S/C26H29FN4O3/c1-25(2)12-18(8-9-32-25)23-13-26(30-24(29)31(3)34-26)21-11-17(6-7-22(21)33-23)20-10-16(15-28)4-5-19(20)14-27/h4-7,10-11,18,23H,8-9,12-14H2,1-3H3,(H2,29,30)
InChIKeyZTVDVFACRGUXSQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.40
Rot. Bonds3

About 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile (PubChem CID 58424753) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile
PubChem CID58424753
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4CF)cc32)N=C1N
InChIInChI=1S/C26H29FN4O3/c1-25(2)12-18(8-9-32-25)23-13-26(30-24(29)31(3)34-26)21-11-17(6-7-22(21)33-23)20-10-16(15-28)4-5-19(20)14-27/h4-7,10-11,18,23H,8-9,12-14H2,1-3H3,(H2,29,30)
InChIKeyZTVDVFACRGUXSQ-UHFFFAOYSA-N
XLogP4.40
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile?
The IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile (CID 58424753) is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile.
What is the SMILES notation for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile?
The canonical SMILES for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4CF)cc32)N=C1N.
What is the InChIKey of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile?
The InChIKey is ZTVDVFACRGUXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-25(2)12-18(8-9-32-25)23-13-26(30-24(29)31(3)34-26)21-11-17(6-7-22(21)33-23)20-10-16(15-28)4-5-19(20)14-27/h4-7,10-11,18,23H,8-9,12-14H2,1-3H3,(H2,29,30).
What are the key properties of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile?
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile has a molecular weight of 464.54 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(fluoromethyl)benzonitrile is sourced from PubChem (CID 58424753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).