5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile

C25H19FN4O2 — CID 46178645

IUPAC5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(15-5-3-2-4-6-15)32-21-10-8-17(12-19(21)25)16-7-9-20(26)18(11-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29)
InChIKeyKIDPBMSLTHYIMX-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.87
Rot. Bonds2

About 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile

5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile (PubChem CID 46178645) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile
PubChem CID46178645
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(15-5-3-2-4-6-15)32-21-10-8-17(12-19(21)25)16-7-9-20(26)18(11-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29)
InChIKeyKIDPBMSLTHYIMX-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 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile (CID 46178645) is 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile is CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N.
What is the InChIKey of 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile?
The InChIKey is KIDPBMSLTHYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(15-5-3-2-4-6-15)32-21-10-8-17(12-19(21)25)16-7-9-20(26)18(11-16)14-27/h2-12,22H,13H2,1H3,(H2,28,29).
What are the key properties of 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile?
5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile 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 5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 46178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).