2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole

C48H41FN6O — CID 67517760

IUPAC2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1
InChIInChI=1S/C48H41FN6O/c1-32-29-33(27-28-50-32)45-41-30-34(46-51-52-47(56-46)40-24-22-39-23-26-43(40)54(39)31-35-13-11-12-20-42(35)49)21-25-44(41)55(53-45)48(36-14-5-2-6-15-36,37-16-7-3-8-17-37)38-18-9-4-10-19-38/h2-21,25,27-30,39-40,43H,22-24,26,31H2,1H3
InChIKeyBRMINMAFHVQOJZ-UHFFFAOYSA-N
MW736.90 g/mol
LogP10.35
Rot. Bonds9

About 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole

2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole (PubChem CID 67517760) has the molecular formula C48H41FN6O and a molecular weight of 736.90 g/mol. Its IUPAC name is 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole
PubChem CID67517760
Molecular FormulaC48H41FN6O
Molecular Weight736.90 g/mol
Exact Mass736.33
IUPAC Name2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1
InChIInChI=1S/C48H41FN6O/c1-32-29-33(27-28-50-32)45-41-30-34(46-51-52-47(56-46)40-24-22-39-23-26-43(40)54(39)31-35-13-11-12-20-42(35)49)21-25-44(41)55(53-45)48(36-14-5-2-6-15-36,37-16-7-3-8-17-37)38-18-9-4-10-19-38/h2-21,25,27-30,39-40,43H,22-24,26,31H2,1H3
InChIKeyBRMINMAFHVQOJZ-UHFFFAOYSA-N
XLogP10.35
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole (CID 67517760) is 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1.
What is the InChIKey of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is BRMINMAFHVQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41FN6O/c1-32-29-33(27-28-50-32)45-41-30-34(46-51-52-47(56-46)40-24-22-39-23-26-43(40)54(39)31-35-13-11-12-20-42(35)49)21-25-44(41)55(53-45)48(36-14-5-2-6-15-36,37-16-7-3-8-17-37)38-18-9-4-10-19-38/h2-21,25,27-30,39-40,43H,22-24,26,31H2,1H3.
What are the key properties of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole?
2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 736.90 g/mol, XLogP of 10.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1-tritylindazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 67517760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).