N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C21H23FN3O2+ — CID 58023960

IUPACN-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC1(C)CC(NC(=O)c2[nH]c(-c3ccc(F)cc3)c3cccc[n+]23)CCO1
InChIInChI=1S/C21H22FN3O2/c1-21(2)13-16(10-12-27-21)23-20(26)19-24-18(14-6-8-15(22)9-7-14)17-5-3-4-11-25(17)19/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,26)/p+1
InChIKeyVPSJKYFQNSVOJW-UHFFFAOYSA-O
MW368.43 g/mol
LogP3.25
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58023960) has the molecular formula C21H23FN3O2+ and a molecular weight of 368.43 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58023960
Molecular FormulaC21H23FN3O2+
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC1(C)CC(NC(=O)c2[nH]c(-c3ccc(F)cc3)c3cccc[n+]23)CCO1
InChIInChI=1S/C21H22FN3O2/c1-21(2)13-16(10-12-27-21)23-20(26)19-24-18(14-6-8-15(22)9-7-14)17-5-3-4-11-25(17)19/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,26)/p+1
InChIKeyVPSJKYFQNSVOJW-UHFFFAOYSA-O
XLogP3.25
TPSA58.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58023960) is N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is CC1(C)CC(NC(=O)c2[nH]c(-c3ccc(F)cc3)c3cccc[n+]23)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is VPSJKYFQNSVOJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2)13-16(10-12-27-21)23-20(26)19-24-18(14-6-8-15(22)9-7-14)17-5-3-4-11-25(17)19/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58023960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).