6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine

C22H13FN4O2 — CID 172678020

IUPAC6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine
SMILESFc1ccc(-c2nnc3c(-c4ccc5c(c4)OCO5)cc4cccnc4n23)cc1
InChIInChI=1S/C22H13FN4O2/c23-16-6-3-13(4-7-16)21-25-26-22-17(10-15-2-1-9-24-20(15)27(21)22)14-5-8-18-19(11-14)29-12-28-18/h1-11H,12H2
InChIKeyUAOXGVMQMWSZKS-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.48
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine

6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine (PubChem CID 172678020) has the molecular formula C22H13FN4O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine
PubChem CID172678020
Molecular FormulaC22H13FN4O2
Molecular Weight384.37 g/mol
Exact Mass384.10
IUPAC Name6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine
SMILESFc1ccc(-c2nnc3c(-c4ccc5c(c4)OCO5)cc4cccnc4n23)cc1
InChIInChI=1S/C22H13FN4O2/c23-16-6-3-13(4-7-16)21-25-26-22-17(10-15-2-1-9-24-20(15)27(21)22)14-5-8-18-19(11-14)29-12-28-18/h1-11H,12H2
InChIKeyUAOXGVMQMWSZKS-UHFFFAOYSA-N
XLogP4.48
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine (CID 172678020) is 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine is Fc1ccc(-c2nnc3c(-c4ccc5c(c4)OCO5)cc4cccnc4n23)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine?
The InChIKey is UAOXGVMQMWSZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2/c23-16-6-3-13(4-7-16)21-25-26-22-17(10-15-2-1-9-24-20(15)27(21)22)14-5-8-18-19(11-14)29-12-28-18/h1-11H,12H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine?
6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine has a molecular weight of 384.37 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine is sourced from PubChem (CID 172678020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).