3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C23H15F2N3O3 — CID 146585229

IUPAC3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1c(-c3ccccc3F)c(-c3ccccc3F)nn1CC2
InChIInChI=1S/C23H15F2N3O3/c24-16-7-3-1-5-13(16)20-21(14-6-2-4-8-17(14)25)26-28-10-9-27-12-15(23(30)31)19(29)11-18(27)22(20)28/h1-8,11-12H,9-10H2,(H,30,31)
InChIKeyUHQFOYRKSGEXFC-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.04
Rot. Bonds3

About 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585229) has the molecular formula C23H15F2N3O3 and a molecular weight of 419.39 g/mol. Its IUPAC name is 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585229
Molecular FormulaC23H15F2N3O3
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c(cc1=O)-c1c(-c3ccccc3F)c(-c3ccccc3F)nn1CC2
InChIInChI=1S/C23H15F2N3O3/c24-16-7-3-1-5-13(16)20-21(14-6-2-4-8-17(14)25)26-28-10-9-27-12-15(23(30)31)19(29)11-18(27)22(20)28/h1-8,11-12H,9-10H2,(H,30,31)
InChIKeyUHQFOYRKSGEXFC-UHFFFAOYSA-N
XLogP4.04
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585229) is 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is O=C(O)c1cn2c(cc1=O)-c1c(-c3ccccc3F)c(-c3ccccc3F)nn1CC2.
What is the InChIKey of 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is UHQFOYRKSGEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O3/c24-16-7-3-1-5-13(16)20-21(14-6-2-4-8-17(14)25)26-28-10-9-27-12-15(23(30)31)19(29)11-18(27)22(20)28/h1-8,11-12H,9-10H2,(H,30,31).
What are the key properties of 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 419.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146585229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).