2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C24H23FN6O2 — CID 118682255

IUPAC2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C24H23FN6O2/c25-18-2-1-3-20(10-18)33-14-24(32)31-19-5-7-23(31)17(9-19)13-30-22-6-4-15(8-16(22)11-27-30)21-12-26-29-28-21/h1-4,6,8,10-12,17,19,23H,5,7,9,13-14H2,(H,26,28,29)
InChIKeyHOTVFUTZMOMPTJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.42
Rot. Bonds6

About 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 118682255) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID118682255
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C24H23FN6O2/c25-18-2-1-3-20(10-18)33-14-24(32)31-19-5-7-23(31)17(9-19)13-30-22-6-4-15(8-16(22)11-27-30)21-12-26-29-28-21/h1-4,6,8,10-12,17,19,23H,5,7,9,13-14H2,(H,26,28,29)
InChIKeyHOTVFUTZMOMPTJ-UHFFFAOYSA-N
XLogP3.42
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 118682255) is 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is O=C(COc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is HOTVFUTZMOMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c25-18-2-1-3-20(10-18)33-14-24(32)31-19-5-7-23(31)17(9-19)13-30-22-6-4-15(8-16(22)11-27-30)21-12-26-29-28-21/h1-4,6,8,10-12,17,19,23H,5,7,9,13-14H2,(H,26,28,29).
What are the key properties of 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 446.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 118682255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).