3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid

C16H8F2N4O4 — CID 176800034

IUPAC3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nnc(-c3cc([18F])cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C16H8F2N4O4/c17-11-3-7(1-9(5-11)15(23)24)13-19-21-14(22-20-13)8-2-10(16(25)26)6-12(18)4-8/h1-6H,(H,23,24)(H,25,26)/i17-1
InChIKeyIXHSSNQDCSXZOZ-SJPDSGJFSA-N
MW357.26 g/mol
LogP2.28
Rot. Bonds4

About 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid

3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid (PubChem CID 176800034) has the molecular formula C16H8F2N4O4 and a molecular weight of 357.26 g/mol. Its IUPAC name is 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid.

Molecular Properties

Compound Name3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
PubChem CID176800034
Molecular FormulaC16H8F2N4O4
Molecular Weight357.26 g/mol
Exact Mass357.05
IUPAC Name3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nnc(-c3cc([18F])cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C16H8F2N4O4/c17-11-3-7(1-9(5-11)15(23)24)13-19-21-14(22-20-13)8-2-10(16(25)26)6-12(18)4-8/h1-6H,(H,23,24)(H,25,26)/i17-1
InChIKeyIXHSSNQDCSXZOZ-SJPDSGJFSA-N
XLogP2.28
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
CID 106522840
3-fluoro-5-(1H-pyrrol-2-yl)benzoic acid
CID 103341535
3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
CID 106522847
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
2-(3-carboxy-5-fluorophenyl)-6-fluorobenzoic acid
CID 53227346
CID 144826578
CID 144826578
3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
CID 103186503
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
3-fluoro-5-[4-(N-phenylanilino)phenyl]benzoic acid
CID 122695501
3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
CID 164527758

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid?
The IUPAC name of 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid (CID 176800034) is 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid.
What is the SMILES notation for 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid?
The canonical SMILES for 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid is O=C(O)c1cc(F)cc(-c2nnc(-c3cc([18F])cc(C(=O)O)c3)nn2)c1.
What is the InChIKey of 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid?
The InChIKey is IXHSSNQDCSXZOZ-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H8F2N4O4/c17-11-3-7(1-9(5-11)15(23)24)13-19-21-14(22-20-13)8-2-10(16(25)26)6-12(18)4-8/h1-6H,(H,23,24)(H,25,26)/i17-1.
What are the key properties of 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid?
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid has a molecular weight of 357.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid is sourced from PubChem (CID 176800034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).