3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

C18H11F5N2O — CID 46216086

IUPAC3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(F)cc2F)=NC2C1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F5N2O/c19-10-5-6-11(12(20)7-10)16-24-15-13(14(15)17(26)25-16)8-1-3-9(4-2-8)18(21,22)23/h1-7,13-15H,(H,24,25,26)
InChIKeyIOHVZJGCYGHZKF-UHFFFAOYSA-N
MW366.29 g/mol
LogP3.64
Rot. Bonds2

About 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (PubChem CID 46216086) has the molecular formula C18H11F5N2O and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
PubChem CID46216086
Molecular FormulaC18H11F5N2O
Molecular Weight366.29 g/mol
Exact Mass366.08
IUPAC Name3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(F)cc2F)=NC2C1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F5N2O/c19-10-5-6-11(12(20)7-10)16-24-15-13(14(15)17(26)25-16)8-1-3-9(4-2-8)18(21,22)23/h1-7,13-15H,(H,24,25,26)
InChIKeyIOHVZJGCYGHZKF-UHFFFAOYSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The IUPAC name of 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (CID 46216086) is 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is O=C1NC(c2ccc(F)cc2F)=NC2C1C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The InChIKey is IOHVZJGCYGHZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O/c19-10-5-6-11(12(20)7-10)16-24-15-13(14(15)17(26)25-16)8-1-3-9(4-2-8)18(21,22)23/h1-7,13-15H,(H,24,25,26).
What are the key properties of 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one has a molecular weight of 366.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is sourced from PubChem (CID 46216086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).