4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C18H18F3N3O3 — CID 13269516

IUPAC4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCN(C(F)(F)F)CC4)ccc3c1=O)CCC2
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)24-8-6-22(7-9-24)14-4-3-12-15-11(14)2-1-5-23(15)10-13(16(12)25)17(26)27/h3-4,10H,1-2,5-9H2,(H,26,27)
InChIKeyOKSXKTYETQCNIO-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.29
Rot. Bonds2

About 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 13269516) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID13269516
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCN(C(F)(F)F)CC4)ccc3c1=O)CCC2
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)24-8-6-22(7-9-24)14-4-3-12-15-11(14)2-1-5-23(15)10-13(16(12)25)17(26)27/h3-4,10H,1-2,5-9H2,(H,26,27)
InChIKeyOKSXKTYETQCNIO-UHFFFAOYSA-N
XLogP2.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 13269516) is 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCN(C(F)(F)F)CC4)ccc3c1=O)CCC2.
What is the InChIKey of 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is OKSXKTYETQCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)24-8-6-22(7-9-24)14-4-3-12-15-11(14)2-1-5-23(15)10-13(16(12)25)17(26)27/h3-4,10H,1-2,5-9H2,(H,26,27).
What are the key properties of 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 13269516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).