4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C19H19FN6O — CID 167789984

IUPAC4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C2CCCCC2N1
InChIInChI=1S/C19H19FN6O/c20-13-5-3-4-12(10-13)19-23-22-16-8-9-17(24-26(16)19)25-11-18(27)21-14-6-1-2-7-15(14)25/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,21,27)
InChIKeyJOQDICBTTIRRTF-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.18
Rot. Bonds2

About 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 167789984) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID167789984
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C2CCCCC2N1
InChIInChI=1S/C19H19FN6O/c20-13-5-3-4-12(10-13)19-23-22-16-8-9-17(24-26(16)19)25-11-18(27)21-14-6-1-2-7-15(14)25/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,21,27)
InChIKeyJOQDICBTTIRRTF-UHFFFAOYSA-N
XLogP2.18
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 167789984) is 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C2CCCCC2N1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is JOQDICBTTIRRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c20-13-5-3-4-12(10-13)19-23-22-16-8-9-17(24-26(16)19)25-11-18(27)21-14-6-1-2-7-15(14)25/h3-5,8-10,14-15H,1-2,6-7,11H2,(H,21,27).
What are the key properties of 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 366.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 167789984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).