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

C23H21ClFN4O+ — CID 123495581

IUPACN-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(Cl)ccc1COc1cccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)c1
InChIInChI=1S/C23H21ClFN4O/c24-19-5-4-17(23(25)11-19)14-30-22-3-1-2-16(10-22)18-8-20(9-18)28-29-7-6-26-12-21(29)13-27-15-29/h1-7,10-13,15,18,20,28H,8-9,14H2/q+1
InChIKeyBXDICJBEPWSEBN-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.06
Rot. Bonds6

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

N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123495581) has the molecular formula C23H21ClFN4O+ and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123495581
Molecular FormulaC23H21ClFN4O+
Molecular Weight423.90 g/mol
Exact Mass423.14
IUPAC NameN-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1cc(Cl)ccc1COc1cccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)c1
InChIInChI=1S/C23H21ClFN4O/c24-19-5-4-17(23(25)11-19)14-30-22-3-1-2-16(10-22)18-8-20(9-18)28-29-7-6-26-12-21(29)13-27-15-29/h1-7,10-13,15,18,20,28H,8-9,14H2/q+1
InChIKeyBXDICJBEPWSEBN-UHFFFAOYSA-N
XLogP5.06
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.06
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-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123495581) is N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1cc(Cl)ccc1COc1cccc(C2CC(N[N+]34C=CN=CC3=CN=C4)C2)c1.
What is the InChIKey of N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is BXDICJBEPWSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN4O/c24-19-5-4-17(23(25)11-19)14-30-22-3-1-2-16(10-22)18-8-20(9-18)28-29-7-6-26-12-21(29)13-27-15-29/h1-7,10-13,15,18,20,28H,8-9,14H2/q+1.
What are the key properties of N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 423.90 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123495581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).