3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C25H25FN6O — CID 118682263

IUPAC3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H25FN6O/c26-20-3-1-2-16(10-20)4-9-25(33)32-21-6-8-24(32)19(12-21)15-31-23-7-5-17(11-18(23)13-28-31)22-14-27-30-29-22/h1-3,5,7,10-11,13-14,19,21,24H,4,6,8-9,12,15H2,(H,27,29,30)
InChIKeyHLKDRQILCBTNJS-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.97
Rot. Bonds6

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

3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118682263) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118682263
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H25FN6O/c26-20-3-1-2-16(10-20)4-9-25(33)32-21-6-8-24(32)19(12-21)15-31-23-7-5-17(11-18(23)13-28-31)22-14-27-30-29-22/h1-3,5,7,10-11,13-14,19,21,24H,4,6,8-9,12,15H2,(H,27,29,30)
InChIKeyHLKDRQILCBTNJS-UHFFFAOYSA-N
XLogP3.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118682263) is 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is HLKDRQILCBTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c26-20-3-1-2-16(10-20)4-9-25(33)32-21-6-8-24(32)19(12-21)15-31-23-7-5-17(11-18(23)13-28-31)22-14-27-30-29-22/h1-3,5,7,10-11,13-14,19,21,24H,4,6,8-9,12,15H2,(H,27,29,30).
What are the key properties of 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 444.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).