N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H22FN4O+ — CID 91128992

IUPACN-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)cc1OCc1ccccc1
InChIInChI=1S/C23H22FN4O/c24-22-7-6-18(12-23(22)29-15-17-4-2-1-3-5-17)19-10-20(11-19)27-28-9-8-25-13-21(28)14-26-16-28/h1-9,12-14,16,19-20,27H,10-11,15H2/q+1
InChIKeyYYEJAKJULZVBNV-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.41
Rot. Bonds6

About N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91128992) has the molecular formula C23H22FN4O+ and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91128992
Molecular FormulaC23H22FN4O+
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)cc1OCc1ccccc1
InChIInChI=1S/C23H22FN4O/c24-22-7-6-18(12-23(22)29-15-17-4-2-1-3-5-17)19-10-20(11-19)27-28-9-8-25-13-21(28)14-26-16-28/h1-9,12-14,16,19-20,27H,10-11,15H2/q+1
InChIKeyYYEJAKJULZVBNV-UHFFFAOYSA-N
XLogP4.41
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.41
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-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91128992) is N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1ccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)cc1OCc1ccccc1.
What is the InChIKey of N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is YYEJAKJULZVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN4O/c24-22-7-6-18(12-23(22)29-15-17-4-2-1-3-5-17)19-10-20(11-19)27-28-9-8-25-13-21(28)14-26-16-28/h1-9,12-14,16,19-20,27H,10-11,15H2/q+1.
What are the key properties of N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 389.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-3-phenylmethoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91128992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).