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

C23H22FN4O+ — CID 91290769

IUPACN-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C23H22FN4O/c24-19-5-1-4-18(12-19)16-29-23-9-3-8-21(13-23)27(20-6-2-7-20)28-11-10-25-14-22(28)15-26-17-28/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1
InChIKeyKUNHULLPOLMACT-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.93
Rot. Bonds6

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

N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91290769) has the molecular formula C23H22FN4O+ and a molecular weight of 389.45 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91290769
Molecular FormulaC23H22FN4O+
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C23H22FN4O/c24-19-5-1-4-18(12-19)16-29-23-9-3-8-21(13-23)27(20-6-2-7-20)28-11-10-25-14-22(28)15-26-17-28/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1
InChIKeyKUNHULLPOLMACT-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-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91290769) is N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1.
What is the InChIKey of N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is KUNHULLPOLMACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN4O/c24-19-5-1-4-18(12-19)16-29-23-9-3-8-21(13-23)27(20-6-2-7-20)28-11-10-25-14-22(28)15-26-17-28/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[(3-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-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91290769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).