4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid

C17H9ClFN3O2 — CID 86669164

IUPAC4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1
InChIInChI=1S/C17H9ClFN3O2/c18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24/h1-7H,(H,21,22)(H,23,24)
InChIKeyMQAJJKFRVGISCF-UHFFFAOYSA-N
MW341.73 g/mol
LogP4.27
Rot. Bonds2

About 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid

4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid (PubChem CID 86669164) has the molecular formula C17H9ClFN3O2 and a molecular weight of 341.73 g/mol. Its IUPAC name is 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid
PubChem CID86669164
Molecular FormulaC17H9ClFN3O2
Molecular Weight341.73 g/mol
Exact Mass341.04
IUPAC Name4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1
InChIInChI=1S/C17H9ClFN3O2/c18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24/h1-7H,(H,21,22)(H,23,24)
InChIKeyMQAJJKFRVGISCF-UHFFFAOYSA-N
XLogP4.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid?
The IUPAC name of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid (CID 86669164) is 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid.
What is the SMILES notation for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid?
The canonical SMILES for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid is O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(Cl)cc4c23)cc1.
What is the InChIKey of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid?
The InChIKey is MQAJJKFRVGISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O2/c18-13-5-10-12(7-20-13)22-16-15(10)14(11(19)6-21-16)8-1-3-9(4-2-8)17(23)24/h1-7H,(H,21,22)(H,23,24).
What are the key properties of 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid?
4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid has a molecular weight of 341.73 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid is sourced from PubChem (CID 86669164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).