11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

C13H14FN3O2 — CID 164600505

IUPAC11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCc1c(F)nn2c3c(cnc12)C(C(=O)O)CC3(C)C
InChIInChI=1S/C13H14FN3O2/c1-6-10(14)16-17-9-8(5-15-11(6)17)7(12(18)19)4-13(9,2)3/h5,7H,4H2,1-3H3,(H,18,19)
InChIKeyPRBJMAJUHZTTDI-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.03
Rot. Bonds1

About 11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600505) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID164600505
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCc1c(F)nn2c3c(cnc12)C(C(=O)O)CC3(C)C
InChIInChI=1S/C13H14FN3O2/c1-6-10(14)16-17-9-8(5-15-11(6)17)7(12(18)19)4-13(9,2)3/h5,7H,4H2,1-3H3,(H,18,19)
InChIKeyPRBJMAJUHZTTDI-UHFFFAOYSA-N
XLogP2.03
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,3,10-trimethyl-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-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 164600505) is 11-fluoro-3,3,10-trimethyl-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-3,3,10-trimethyl-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-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is Cc1c(F)nn2c3c(cnc12)C(C(=O)O)CC3(C)C.
What is the InChIKey of 11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is PRBJMAJUHZTTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-6-10(14)16-17-9-8(5-15-11(6)17)7(12(18)19)4-13(9,2)3/h5,7H,4H2,1-3H3,(H,18,19).
What are the key properties of 11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,3,10-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 164600505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).