3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C16H15FN2O2 — CID 67029837

IUPAC3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1
InChIInChI=1S/C16H15FN2O2/c17-12-5-1-9(2-6-12)8-19-15-11-4-3-10(7-11)13(15)14(18-19)16(20)21/h1-2,5-6,10-11H,3-4,7-8H2,(H,20,21)
InChIKeyBBPLHYUNJXSLEO-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.13
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 67029837) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID67029837
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1
InChIInChI=1S/C16H15FN2O2/c17-12-5-1-9(2-6-12)8-19-15-11-4-3-10(7-11)13(15)14(18-19)16(20)21/h1-2,5-6,10-11H,3-4,7-8H2,(H,20,21)
InChIKeyBBPLHYUNJXSLEO-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-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 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 67029837) is 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is O=C(O)c1nn(Cc2ccc(F)cc2)c2c1C1CCC2C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is BBPLHYUNJXSLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-12-5-1-9(2-6-12)8-19-15-11-4-3-10(7-11)13(15)14(18-19)16(20)21/h1-2,5-6,10-11H,3-4,7-8H2,(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 67029837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).