N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H20FN4O+ — CID 91409757

IUPACN-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccccc1Oc1ccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)cc1
InChIInChI=1S/C22H20FN4O/c23-21-6-1-2-7-22(21)28-20-10-8-18(9-11-20)26(17-4-3-5-17)27-13-12-24-14-19(27)15-25-16-27/h1-2,6-17H,3-5H2/q+1
InChIKeyBKEGZZAIWBIYPA-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.15
Rot. Bonds5

About N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91409757) has the molecular formula C22H20FN4O+ and a molecular weight of 375.43 g/mol. Its IUPAC name is N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91409757
Molecular FormulaC22H20FN4O+
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccccc1Oc1ccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)cc1
InChIInChI=1S/C22H20FN4O/c23-21-6-1-2-7-22(21)28-20-10-8-18(9-11-20)26(17-4-3-5-17)27-13-12-24-14-19(27)15-25-16-27/h1-2,6-17H,3-5H2/q+1
InChIKeyBKEGZZAIWBIYPA-UHFFFAOYSA-N
XLogP5.15
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-N-[4-(2-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91471356
N-cyclobutyl-N-(4-naphthalen-2-yloxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91600724
N-cyclobutyl-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-phenoxyquinolin-7-amine
CID 69304821
N-cyclobutyl-N-[3-[(3,4,5-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123306926
N-(2-methoxyphenyl)-N-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 90693100
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338502
1-(chloromethyl)-4-(2-fluorophenoxy)benzene
CID 22293096
ethane;1-fluoro-2-phenoxybenzene
CID 170962676
1-fluoro-2-[3-[4-[4-[3-(2-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338576
1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 67698574
1-[4-(2-fluorophenoxy)phenyl]-N,N-dimethylmethanamine
CID 145011426
4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol
CID 123688947

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91409757) is N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1ccccc1Oc1ccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)cc1.
What is the InChIKey of N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is BKEGZZAIWBIYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O/c23-21-6-1-2-7-22(21)28-20-10-8-18(9-11-20)26(17-4-3-5-17)27-13-12-24-14-19(27)15-25-16-27/h1-2,6-17H,3-5H2/q+1.
What are the key properties of N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 375.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[4-(2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91409757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).