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

C25H27FN4O3 — CID 58423915

IUPAC3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H27FN4O3/c1-24(2)12-17(6-7-31-24)22-13-25(29-23(28)30(3)33-25)20-11-16(4-5-21(20)32-22)18-8-15(14-27)9-19(26)10-18/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3,(H2,28,29)
InChIKeyPKGXCUBJKGZFSP-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.07
Rot. Bonds2

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

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile (PubChem CID 58423915) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 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]-5-fluorobenzonitrile.

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]-5-fluorobenzonitrile
PubChem CID58423915
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H27FN4O3/c1-24(2)12-17(6-7-31-24)22-13-25(29-23(28)30(3)33-25)20-11-16(4-5-21(20)32-22)18-8-15(14-27)9-19(26)10-18/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3,(H2,28,29)
InChIKeyPKGXCUBJKGZFSP-UHFFFAOYSA-N
XLogP4.07
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.07
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]-5-fluorobenzonitrile 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]-5-fluorobenzonitrile?
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]-5-fluorobenzonitrile (CID 58423915) is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile.
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]-5-fluorobenzonitrile?
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]-5-fluorobenzonitrile is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(C#N)c4)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]-5-fluorobenzonitrile?
The InChIKey is PKGXCUBJKGZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-24(2)12-17(6-7-31-24)22-13-25(29-23(28)30(3)33-25)20-11-16(4-5-21(20)32-22)18-8-15(14-27)9-19(26)10-18/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3,(H2,28,29).
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]-5-fluorobenzonitrile?
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile has a molecular weight of 450.51 g/mol, XLogP of 4.07, 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'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 58423915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).