N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H20FN4O+ — CID 69083871

IUPACN-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(Oc2ccc(C3=NC=C[N+]4(NC5CCC5)C=NC=C34)cc2)cc1
InChIInChI=1S/C22H20FN4O/c23-17-6-10-20(11-7-17)28-19-8-4-16(5-9-19)22-21-14-24-15-27(21,13-12-25-22)26-18-2-1-3-18/h4-15,18,26H,1-3H2/q+1
InChIKeyNZVLOMLHBRJOIQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.65
Rot. Bonds5

About N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 69083871) has the molecular formula C22H20FN4O+ and a molecular weight of 375.43 g/mol. Its IUPAC name is N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID69083871
Molecular FormulaC22H20FN4O+
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(Oc2ccc(C3=NC=C[N+]4(NC5CCC5)C=NC=C34)cc2)cc1
InChIInChI=1S/C22H20FN4O/c23-17-6-10-20(11-7-17)28-19-8-4-16(5-9-19)22-21-14-24-15-27(21,13-12-25-22)26-18-2-1-3-18/h4-15,18,26H,1-3H2/q+1
InChIKeyNZVLOMLHBRJOIQ-UHFFFAOYSA-N
XLogP4.65
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 69083871) is N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1ccc(Oc2ccc(C3=NC=C[N+]4(NC5CCC5)C=NC=C34)cc2)cc1.
What is the InChIKey of N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is NZVLOMLHBRJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O/c23-17-6-10-20(11-7-17)28-19-8-4-16(5-9-19)22-21-14-24-15-27(21,13-12-25-22)26-18-2-1-3-18/h4-15,18,26H,1-3H2/q+1.
What are the key properties of N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 375.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-8-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 69083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).