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

C19H13F2N3O — CID 46215737

IUPAC4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile
SMILESCN1C(c2ccc(C#N)cc2)=NC(=O)C2C(c3ccc(F)cc3F)C21
InChIInChI=1S/C19H13F2N3O/c1-24-17-15(13-7-6-12(20)8-14(13)21)16(17)19(25)23-18(24)11-4-2-10(9-22)3-5-11/h2-8,15-17H,1H3
InChIKeyMEFGBIQAUMSKKT-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.84
Rot. Bonds2

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

4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile (PubChem CID 46215737) has the molecular formula C19H13F2N3O and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile
PubChem CID46215737
Molecular FormulaC19H13F2N3O
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile
SMILESCN1C(c2ccc(C#N)cc2)=NC(=O)C2C(c3ccc(F)cc3F)C21
InChIInChI=1S/C19H13F2N3O/c1-24-17-15(13-7-6-12(20)8-14(13)21)16(17)19(25)23-18(24)11-4-2-10(9-22)3-5-11/h2-8,15-17H,1H3
InChIKeyMEFGBIQAUMSKKT-UHFFFAOYSA-N
XLogP2.84
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.84
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-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile?
The IUPAC name of 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile (CID 46215737) is 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile?
The canonical SMILES for 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile is CN1C(c2ccc(C#N)cc2)=NC(=O)C2C(c3ccc(F)cc3F)C21.
What is the InChIKey of 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile?
The InChIKey is MEFGBIQAUMSKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O/c1-24-17-15(13-7-6-12(20)8-14(13)21)16(17)19(25)23-18(24)11-4-2-10(9-22)3-5-11/h2-8,15-17H,1H3.
What are the key properties of 4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile?
4-[7-(2,4-difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile has a molecular weight of 337.33 g/mol, XLogP of 2.84, 2 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-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile is sourced from PubChem (CID 46215737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).