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

C26H20FN3O2 — CID 91413201

IUPAC3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCC1=NC2(CC(c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C
InChIInChI=1S/C26H20FN3O2/c1-16-29-26(25(31)30(16)2)14-24(18-6-9-21(27)10-7-18)32-23-11-8-20(13-22(23)26)19-5-3-4-17(12-19)15-28/h3-13,24H,14H2,1-2H3
InChIKeyKGVXUDMYZGPDNU-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.97
Rot. Bonds2

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

3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 91413201) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID91413201
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCC1=NC2(CC(c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C
InChIInChI=1S/C26H20FN3O2/c1-16-29-26(25(31)30(16)2)14-24(18-6-9-21(27)10-7-18)32-23-11-8-20(13-22(23)26)19-5-3-4-17(12-19)15-28/h3-13,24H,14H2,1-2H3
InChIKeyKGVXUDMYZGPDNU-UHFFFAOYSA-N
XLogP4.97
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile with MolForge

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Related Compounds

3-[(4r)-2'-Amino-1',2,2-Trimethyl-5'-Oxo-1',2,3,5'-Tetrahydrospiro[chromene-4,4'-Imidazol]-6-Yl]benzonitrile
CID 46178810
3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
CID 56947553
2'-amino-6-[3-(difluoromethoxy)phenyl]-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321802
2'-amino-6-(3-ethoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321815
2'-amino-6-(3-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321840
2'-amino-2,2,3'-trimethyl-6-phenylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321874
(4R)-2'-amino-6-(3-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321882
2'-amino-2,2,3'-trimethyl-6-(3-propan-2-yloxyphenyl)spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321898
2'-amino-6-(2-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322072
2'-amino-2,2,3'-trimethyl-6-[3-(trifluoromethyl)phenyl]spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322078
2'-amino-6-(3-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322079
2'-amino-6-(3-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 71625880

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 91413201) is 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CC1=NC2(CC(c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is KGVXUDMYZGPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-16-29-26(25(31)30(16)2)14-24(18-6-9-21(27)10-7-18)32-23-11-8-20(13-22(23)26)19-5-3-4-17(12-19)15-28/h3-13,24H,14H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 425.46 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 91413201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).