5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

C16H17FN6O — CID 23932743

IUPAC5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESFc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C16H17FN6O/c17-11-5-7-12(8-6-11)18-15-16(23-9-3-1-2-4-10-23)20-14-13(19-15)21-24-22-14/h5-8H,1-4,9-10H2,(H,18,19,21)
InChIKeyKWEVTAFPRDMGPH-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.28
Rot. Bonds3

About 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (PubChem CID 23932743) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
PubChem CID23932743
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESFc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C16H17FN6O/c17-11-5-7-12(8-6-11)18-15-16(23-9-3-1-2-4-10-23)20-14-13(19-15)21-24-22-14/h5-8H,1-4,9-10H2,(H,18,19,21)
InChIKeyKWEVTAFPRDMGPH-UHFFFAOYSA-N
XLogP3.28
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (CID 23932743) is 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is Fc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The InChIKey is KWEVTAFPRDMGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-11-5-7-12(8-6-11)18-15-16(23-9-3-1-2-4-10-23)20-14-13(19-15)21-24-22-14/h5-8H,1-4,9-10H2,(H,18,19,21).
What are the key properties of 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine has a molecular weight of 328.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 23932743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).