3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one

C12H9FN2O — CID 135509913

IUPAC3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2c1CC2
InChIInChI=1S/C12H9FN2O/c13-9-4-2-1-3-7(9)11-14-10-6-5-8(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16)
InChIKeyPRBHHSQZPPZBLL-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.67
Rot. Bonds1

About 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one

3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one (PubChem CID 135509913) has the molecular formula C12H9FN2O and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
PubChem CID135509913
Molecular FormulaC12H9FN2O
Molecular Weight216.22 g/mol
Exact Mass216.07
IUPAC Name3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2c1CC2
InChIInChI=1S/C12H9FN2O/c13-9-4-2-1-3-7(9)11-14-10-6-5-8(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16)
InChIKeyPRBHHSQZPPZBLL-UHFFFAOYSA-N
XLogP1.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The IUPAC name of 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one (CID 135509913) is 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The canonical SMILES for 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one is O=c1[nH]c(-c2ccccc2F)nc2c1CC2.
What is the InChIKey of 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The InChIKey is PRBHHSQZPPZBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c13-9-4-2-1-3-7(9)11-14-10-6-5-8(10)12(16)15-11/h1-4H,5-6H2,(H,14,15,16).
What are the key properties of 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one has a molecular weight of 216.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one is sourced from PubChem (CID 135509913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).