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

C23H21F2N4O+ — CID 123637303

IUPACN-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(F)cc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C23H21F2N4O/c24-18-9-17(10-19(25)11-18)15-30-23-6-2-5-21(12-23)28(20-3-1-4-20)29-8-7-26-13-22(29)14-27-16-29/h2,5-14,16,20H,1,3-4,15H2/q+1
InChIKeyNIZLDABGAPOJQK-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.07
Rot. Bonds6

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

N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123637303) has the molecular formula C23H21F2N4O+ and a molecular weight of 407.44 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123637303
Molecular FormulaC23H21F2N4O+
Molecular Weight407.44 g/mol
Exact Mass407.17
IUPAC NameN-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(F)cc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C23H21F2N4O/c24-18-9-17(10-19(25)11-18)15-30-23-6-2-5-21(12-23)28(20-3-1-4-20)29-8-7-26-13-22(29)14-27-16-29/h2,5-14,16,20H,1,3-4,15H2/q+1
InChIKeyNIZLDABGAPOJQK-UHFFFAOYSA-N
XLogP5.07
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.07
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-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123637303) is N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1cc(F)cc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1.
What is the InChIKey of N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is NIZLDABGAPOJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N4O/c24-18-9-17(10-19(25)11-18)15-30-23-6-2-5-21(12-23)28(20-3-1-4-20)29-8-7-26-13-22(29)14-27-16-29/h2,5-14,16,20H,1,3-4,15H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 407.44 g/mol, XLogP of 5.07, 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-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123637303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).