6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C18H17FN2O2 — CID 90254527

IUPAC6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CC3
InChIInChI=1S/C18H17FN2O2/c19-4-6-23-16-9-15(10-20-11-16)14-7-12-1-2-17(22)21-5-3-13(8-14)18(12)21/h7-11H,1-6H2
InChIKeyRYUMPBWUPFSIMY-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.93
Rot. Bonds4

About 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 90254527) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID90254527
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CC3
InChIInChI=1S/C18H17FN2O2/c19-4-6-23-16-9-15(10-20-11-16)14-7-12-1-2-17(22)21-5-3-13(8-14)18(12)21/h7-11H,1-6H2
InChIKeyRYUMPBWUPFSIMY-UHFFFAOYSA-N
XLogP2.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 90254527) is 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CC3.
What is the InChIKey of 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is RYUMPBWUPFSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c19-4-6-23-16-9-15(10-20-11-16)14-7-12-1-2-17(22)21-5-3-13(8-14)18(12)21/h7-11H,1-6H2.
What are the key properties of 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 312.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 90254527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).