11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid

C13H12FN3O2 — CID 164600423

IUPAC11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid
SMILESO=C(O)C1CC2(CCC2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C13H12FN3O2/c14-9-4-10-15-6-8-7(12(18)19)5-13(2-1-3-13)11(8)17(10)16-9/h4,6-7H,1-3,5H2,(H,18,19)
InChIKeyVSZVVIIERJMUKZ-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.86
Rot. Bonds1

About 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid

11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid (PubChem CID 164600423) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid.

Molecular Properties

Compound Name11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid
PubChem CID164600423
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid
SMILESO=C(O)C1CC2(CCC2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C13H12FN3O2/c14-9-4-10-15-6-8-7(12(18)19)5-13(2-1-3-13)11(8)17(10)16-9/h4,6-7H,1-3,5H2,(H,18,19)
InChIKeyVSZVVIIERJMUKZ-UHFFFAOYSA-N
XLogP1.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid 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 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid?
The IUPAC name of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid (CID 164600423) is 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid.
What is the SMILES notation for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid?
The canonical SMILES for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid is O=C(O)C1CC2(CCC2)c2c1cnc1cc(F)nn21.
What is the InChIKey of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid?
The InChIKey is VSZVVIIERJMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-9-4-10-15-6-8-7(12(18)19)5-13(2-1-3-13)11(8)17(10)16-9/h4,6-7H,1-3,5H2,(H,18,19).
What are the key properties of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid?
11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxylic acid is sourced from PubChem (CID 164600423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).