4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile

C20H15F2N3O — CID 158378020

IUPAC4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H15F2N3O/c21-13-6-7-14(15(22)9-13)17-18-19(17)24-16(25-20(18)26)8-5-11-1-3-12(10-23)4-2-11/h1-4,6-7,9,17-19H,5,8H2,(H,24,25,26)
InChIKeyGVLBPSHJQXEGBU-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.08
Rot. Bonds4

About 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile

4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile (PubChem CID 158378020) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile
PubChem CID158378020
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H15F2N3O/c21-13-6-7-14(15(22)9-13)17-18-19(17)24-16(25-20(18)26)8-5-11-1-3-12(10-23)4-2-11/h1-4,6-7,9,17-19H,5,8H2,(H,24,25,26)
InChIKeyGVLBPSHJQXEGBU-UHFFFAOYSA-N
XLogP3.08
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile (CID 158378020) is 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile is N#Cc1ccc(CCC2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile?
The InChIKey is GVLBPSHJQXEGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c21-13-6-7-14(15(22)9-13)17-18-19(17)24-16(25-20(18)26)8-5-11-1-3-12(10-23)4-2-11/h1-4,6-7,9,17-19H,5,8H2,(H,24,25,26).
What are the key properties of 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile?
4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 158378020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).