3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole

C21H13FN3O+ — CID 123224069

IUPAC3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole
SMILESFc1ccc(-c2onc3ccc(C4=[N+](c5ccccn5)C=C4)cc23)cc1
InChIInChI=1S/C21H13FN3O/c22-16-7-4-14(5-8-16)21-17-13-15(6-9-18(17)24-26-21)19-10-12-25(19)20-3-1-2-11-23-20/h1-13H/q+1
InChIKeyNGSBOPYJBIVCGA-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.69
Rot. Bonds3

About 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole

3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole (PubChem CID 123224069) has the molecular formula C21H13FN3O+ and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole
PubChem CID123224069
Molecular FormulaC21H13FN3O+
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole
SMILESFc1ccc(-c2onc3ccc(C4=[N+](c5ccccn5)C=C4)cc23)cc1
InChIInChI=1S/C21H13FN3O/c22-16-7-4-14(5-8-16)21-17-13-15(6-9-18(17)24-26-21)19-10-12-25(19)20-3-1-2-11-23-20/h1-13H/q+1
InChIKeyNGSBOPYJBIVCGA-UHFFFAOYSA-N
XLogP4.69
TPSA41.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971417
3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971419
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 168281528
6-(3,5-dimethylisoxazol-4-yl)-N-(3-methylbenzyl)quinazolin-4-amine
CID 3234644
6-(3,5-dimethylisoxazol-4-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 3235202
6-(3,5-dimethylisoxazol-4-yl)-N-(3-fluorobenzyl)quinazolin-4-amine
CID 17757070
(R)-4-(3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl)-N-(1-phenylethyl)pyridin-2-amine
CID 44597109
(S)-4-(3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl)-N-(1-phenylethyl)pyridin-2-amine
CID 44597110
7-(1H-indol-5-yl)-N-(4-(trifluoromethyl)phenyl)benzo[d]isoxazol-3-amine
CID 45484856
7-(trifluoromethyl)-N-(6-(trifluoromethyl)pyridin-3-yl)benzo[d]isoxazol-3-amine
CID 45484895

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole (CID 123224069) is 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole is Fc1ccc(-c2onc3ccc(C4=[N+](c5ccccn5)C=C4)cc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole?
The InChIKey is NGSBOPYJBIVCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN3O/c22-16-7-4-14(5-8-16)21-17-13-15(6-9-18(17)24-26-21)19-10-12-25(19)20-3-1-2-11-23-20/h1-13H/q+1.
What are the key properties of 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole?
3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole has a molecular weight of 342.35 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole is sourced from PubChem (CID 123224069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).