3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C21H23BrN2O2 — CID 119103755

IUPAC3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H23BrN2O2/c22-20-4-2-1-3-15(20)5-8-21(25)24-16-6-7-17(24)14-19(13-16)26-18-9-11-23-12-10-18/h1-4,9-12,16-17,19H,5-8,13-14H2
InChIKeyDUJPCOWROZCZDY-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.38
Rot. Bonds5

About 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 119103755) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID119103755
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H23BrN2O2/c22-20-4-2-1-3-15(20)5-8-21(25)24-16-6-7-17(24)14-19(13-16)26-18-9-11-23-12-10-18/h1-4,9-12,16-17,19H,5-8,13-14H2
InChIKeyDUJPCOWROZCZDY-UHFFFAOYSA-N
XLogP4.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 119103755) is 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is O=C(CCc1ccccc1Br)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is DUJPCOWROZCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c22-20-4-2-1-3-15(20)5-8-21(25)24-16-6-7-17(24)14-19(13-16)26-18-9-11-23-12-10-18/h1-4,9-12,16-17,19H,5-8,13-14H2.
What are the key properties of 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 415.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 119103755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).