4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile

C25H17F2N3O — CID 123440109

IUPAC4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(c4ccc(F)cc4F)C(c4ccccc4)N3C(=O)C2)cc1
InChIInChI=1S/C25H17F2N3O/c26-18-10-11-19(20(27)12-18)23-24(17-4-2-1-3-5-17)30-22(31)13-21(29-25(23)30)16-8-6-15(14-28)7-9-16/h1-12,23-25H,13H2
InChIKeyUOCSOAVIPRKTJO-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.72
Rot. Bonds3

About 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile

4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile (PubChem CID 123440109) has the molecular formula C25H17F2N3O and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile
PubChem CID123440109
Molecular FormulaC25H17F2N3O
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(c4ccc(F)cc4F)C(c4ccccc4)N3C(=O)C2)cc1
InChIInChI=1S/C25H17F2N3O/c26-18-10-11-19(20(27)12-18)23-24(17-4-2-1-3-5-17)30-22(31)13-21(29-25(23)30)16-8-6-15(14-28)7-9-16/h1-12,23-25H,13H2
InChIKeyUOCSOAVIPRKTJO-UHFFFAOYSA-N
XLogP4.72
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile?
The IUPAC name of 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile (CID 123440109) is 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile?
The canonical SMILES for 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile is N#Cc1ccc(C2=NC3C(c4ccc(F)cc4F)C(c4ccccc4)N3C(=O)C2)cc1.
What is the InChIKey of 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile?
The InChIKey is UOCSOAVIPRKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O/c26-18-10-11-19(20(27)12-18)23-24(17-4-2-1-3-5-17)30-22(31)13-21(29-25(23)30)16-8-6-15(14-28)7-9-16/h1-12,23-25H,13H2.
What are the key properties of 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile?
4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile has a molecular weight of 413.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile is sourced from PubChem (CID 123440109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).