3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C25H19FN4O2 — CID 58424438

IUPAC3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3cccc(F)c3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(18-6-3-7-19(26)11-18)32-21-9-8-17(12-20(21)25)16-5-2-4-15(10-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29)
InChIKeyAZZLQTWXYYUTRE-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.87
Rot. Bonds2

About 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58424438) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58424438
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3cccc(F)c3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(18-6-3-7-19(26)11-18)32-21-9-8-17(12-20(21)25)16-5-2-4-15(10-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29)
InChIKeyAZZLQTWXYYUTRE-UHFFFAOYSA-N
XLogP3.87
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58424438) is 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)C2(CC(c3cccc(F)c3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is AZZLQTWXYYUTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(18-6-3-7-19(26)11-18)32-21-9-8-17(12-20(21)25)16-5-2-4-15(10-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29).
What are the key properties of 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 426.45 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2'-amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58424438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).