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

C25H27FN4O3 — CID 58424707

IUPAC3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
SMILESCN1OC2(C[C@@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4F)cc32)N=C1N
InChIInChI=1S/C25H27FN4O3/c1-24(2)12-16(9-10-31-24)21-13-25(29-23(28)30(3)33-25)19-11-15(7-8-20(19)32-21)18-6-4-5-17(14-27)22(18)26/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H2,28,29)/t16?,21-,25?/m0/s1
InChIKeySVQFOAQZNJNRPK-MHVXWQKQSA-N
MW450.51 g/mol
LogP4.07
Rot. Bonds2

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

3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (PubChem CID 58424707) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
PubChem CID58424707
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
SMILESCN1OC2(C[C@@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4F)cc32)N=C1N
InChIInChI=1S/C25H27FN4O3/c1-24(2)12-16(9-10-31-24)21-13-25(29-23(28)30(3)33-25)19-11-15(7-8-20(19)32-21)18-6-4-5-17(14-27)22(18)26/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H2,28,29)/t16?,21-,25?/m0/s1
InChIKeySVQFOAQZNJNRPK-MHVXWQKQSA-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-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (CID 58424707) is 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is CN1OC2(C[C@@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4F)cc32)N=C1N.
What is the InChIKey of 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The InChIKey is SVQFOAQZNJNRPK-MHVXWQKQSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-24(2)12-16(9-10-31-24)21-13-25(29-23(28)30(3)33-25)19-11-15(7-8-20(19)32-21)18-6-4-5-17(14-27)22(18)26/h4-8,11,16,21H,9-10,12-13H2,1-3H3,(H2,28,29)/t16?,21-,25?/m0/s1.
What are the key properties of 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-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 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58424707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).