N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H22FN4O+ — CID 90863340

IUPACN-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccccc1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C23H22FN4O/c24-23-10-2-1-5-18(23)16-29-22-9-4-8-20(13-22)27(19-6-3-7-19)28-12-11-25-14-21(28)15-26-17-28/h1-2,4-5,8-15,17,19H,3,6-7,16H2/q+1
InChIKeyDGNMZXFJUJCMNJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.93
Rot. Bonds6

About N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 90863340) has the molecular formula C23H22FN4O+ and a molecular weight of 389.45 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID90863340
Molecular FormulaC23H22FN4O+
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccccc1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C23H22FN4O/c24-23-10-2-1-5-18(23)16-29-22-9-4-8-20(13-22)27(19-6-3-7-19)28-12-11-25-14-21(28)15-26-17-28/h1-2,4-5,8-15,17,19H,3,6-7,16H2/q+1
InChIKeyDGNMZXFJUJCMNJ-UHFFFAOYSA-N
XLogP4.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 90863340) is N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1ccccc1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1.
What is the InChIKey of N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is DGNMZXFJUJCMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN4O/c24-23-10-2-1-5-18(23)16-29-22-9-4-8-20(13-22)27(19-6-3-7-19)28-12-11-25-14-21(28)15-26-17-28/h1-2,4-5,8-15,17,19H,3,6-7,16H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 389.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 90863340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).