2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

C20H15F4NO4 — CID 139562425

IUPAC2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H15F4NO4/c21-13-11(12(20(28)29)14(22)16(24)15(13)23)19(27)10-7-8-3-1-5-25-6-2-4-9(17(8)25)18(10)26/h7,26H,1-6H2,(H,28,29)
InChIKeyBZEPXQGCRNJQES-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.58
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (PubChem CID 139562425) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
PubChem CID139562425
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C20H15F4NO4/c21-13-11(12(20(28)29)14(22)16(24)15(13)23)19(27)10-7-8-3-1-5-25-6-2-4-9(17(8)25)18(10)26/h7,26H,1-6H2,(H,28,29)
InChIKeyBZEPXQGCRNJQES-UHFFFAOYSA-N
XLogP3.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (CID 139562425) is 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The InChIKey is BZEPXQGCRNJQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c21-13-11(12(20(28)29)14(22)16(24)15(13)23)19(27)10-7-8-3-1-5-25-6-2-4-9(17(8)25)18(10)26/h7,26H,1-6H2,(H,28,29).
What are the key properties of 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid has a molecular weight of 409.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is sourced from PubChem (CID 139562425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).