(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C14H17BrN2O3 — CID 118917510

IUPAC(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)ncc1Br
InChIInChI=1S/C14H17BrN2O3/c1-2-20-13-5-12(16-6-11(13)15)14(18)17-9-3-4-10(17)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyODWJMYOLCPFMJW-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.25
Rot. Bonds3

About (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 118917510) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID118917510
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)ncc1Br
InChIInChI=1S/C14H17BrN2O3/c1-2-20-13-5-12(16-6-11(13)15)14(18)17-9-3-4-10(17)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyODWJMYOLCPFMJW-UHFFFAOYSA-N
XLogP2.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 118917510) is (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is CCOc1cc(C(=O)N2C3CCC2COC3)ncc1Br.
What is the InChIKey of (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is ODWJMYOLCPFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-2-20-13-5-12(16-6-11(13)15)14(18)17-9-3-4-10(17)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 341.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 118917510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).