3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H10F2N2O3 — CID 102689159

IUPAC3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)c(F)cc1F
InChIInChI=1S/C12H10F2N2O3/c13-5-3-6(14)8(4-7(5)15)16-11(17)9-1-2-10(19-9)12(16)18/h3-4,9-10H,1-2,15H2
InChIKeyZUNBNIGOUJCHKO-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.97
Rot. Bonds1

About 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689159) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689159
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)c(F)cc1F
InChIInChI=1S/C12H10F2N2O3/c13-5-3-6(14)8(4-7(5)15)16-11(17)9-1-2-10(19-9)12(16)18/h3-4,9-10H,1-2,15H2
InChIKeyZUNBNIGOUJCHKO-UHFFFAOYSA-N
XLogP0.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione 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-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689159) is 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1cc(N2C(=O)C3CCC(O3)C2=O)c(F)cc1F.
What is the InChIKey of 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ZUNBNIGOUJCHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-5-3-6(14)8(4-7(5)15)16-11(17)9-1-2-10(19-9)12(16)18/h3-4,9-10H,1-2,15H2.
What are the key properties of 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 268.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).