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

C12H12FN3O2 — CID 164600348

IUPAC11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H12FN3O2/c1-12(2)4-6(11(17)18)7-5-14-9-3-8(13)15-16(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,17,18)
InChIKeyFWMDUMUNGYNNMY-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.72
Rot. Bonds1

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

11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600348) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID164600348
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1(C)CC(C(=O)O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H12FN3O2/c1-12(2)4-6(11(17)18)7-5-14-9-3-8(13)15-16(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,17,18)
InChIKeyFWMDUMUNGYNNMY-UHFFFAOYSA-N
XLogP1.72
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 164600348) is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.
What is the SMILES notation for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The canonical SMILES for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is CC1(C)CC(C(=O)O)c2cnc3cc(F)nn3c21.
What is the InChIKey of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is FWMDUMUNGYNNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-12(2)4-6(11(17)18)7-5-14-9-3-8(13)15-16(9)10(7)12/h3,5-6H,4H2,1-2H3,(H,17,18).
What are the key properties of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 164600348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).