3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile

C19H19N3O — CID 53320020

IUPAC3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccn2)c1
InChIInChI=1S/C19H19N3O/c20-12-13-7-14(19-3-1-2-6-21-19)9-17(8-13)23-18-10-15-4-5-16(11-18)22-15/h1-3,6-9,15-16,18,22H,4-5,10-11H2/t15-,16+,18?
InChIKeyBFJPAWFOPSWRPQ-BYICEURKSA-N
MW305.38 g/mol
LogP3.28
Rot. Bonds3

About 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile

3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile (PubChem CID 53320020) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile
PubChem CID53320020
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccn2)c1
InChIInChI=1S/C19H19N3O/c20-12-13-7-14(19-3-1-2-6-21-19)9-17(8-13)23-18-10-15-4-5-16(11-18)22-15/h1-3,6-9,15-16,18,22H,4-5,10-11H2/t15-,16+,18?
InChIKeyBFJPAWFOPSWRPQ-BYICEURKSA-N
XLogP3.28
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile (CID 53320020) is 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile is N#Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccn2)c1.
What is the InChIKey of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile?
The InChIKey is BFJPAWFOPSWRPQ-BYICEURKSA-N. The full InChI is InChI=1S/C19H19N3O/c20-12-13-7-14(19-3-1-2-6-21-19)9-17(8-13)23-18-10-15-4-5-16(11-18)22-15/h1-3,6-9,15-16,18,22H,4-5,10-11H2/t15-,16+,18?.
What are the key properties of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile?
3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile has a molecular weight of 305.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 53320020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).