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

C18H11F2N3O — CID 46215578

IUPAC4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H11F2N3O/c19-11-5-6-12(13(20)7-11)14-15-16(14)22-17(23-18(15)24)10-3-1-9(8-21)2-4-10/h1-7,14-16H,(H,22,23,24)
InChIKeyXCJSNTSHKFMRMA-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.50
Rot. Bonds2

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

4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile (PubChem CID 46215578) has the molecular formula C18H11F2N3O and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
PubChem CID46215578
Molecular FormulaC18H11F2N3O
Molecular Weight323.30 g/mol
Exact Mass323.09
IUPAC Name4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H11F2N3O/c19-11-5-6-12(13(20)7-11)14-15-16(14)22-17(23-18(15)24)10-3-1-9(8-21)2-4-10/h1-7,14-16H,(H,22,23,24)
InChIKeyXCJSNTSHKFMRMA-UHFFFAOYSA-N
XLogP2.50
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7-(2,4-Difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile
CID 46215737
4-[5-Oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
CID 46215909
3-(2,4-Difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 46216086
3,7-Bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 46216245
3-(4-Aminophenyl)-7-(2,4-difluorophenyl)-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68088152
7-(2,4-Difluorophenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68088805
7-(4-Methylphenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68105051
3-(2,4-Difluorophenyl)-7-(4-methylphenyl)-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68105076
(1S)-7-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68391121
1,3-Bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 123286790
4-[2-[7-(2,4-Difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]ethyl]benzonitrile
CID 158378020
6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carbonitrile
CID 178327388

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The IUPAC name of 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile (CID 46215578) is 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The canonical SMILES for 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile is N#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The InChIKey is XCJSNTSHKFMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O/c19-11-5-6-12(13(20)7-11)14-15-16(14)22-17(23-18(15)24)10-3-1-9(8-21)2-4-10/h1-7,14-16H,(H,22,23,24).
What are the key properties of 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile has a molecular weight of 323.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,4-difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile is sourced from PubChem (CID 46215578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).