7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C19H19FN2O2 — CID 90254692

IUPAC7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CCC3
InChIInChI=1S/C19H19FN2O2/c20-5-7-24-17-10-16(11-21-12-17)15-8-13-2-1-6-22-18(23)4-3-14(9-15)19(13)22/h8-12H,1-7H2
InChIKeyDVPBHNUWGZJRIA-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.32
Rot. Bonds4

About 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 90254692) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID90254692
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CCC3
InChIInChI=1S/C19H19FN2O2/c20-5-7-24-17-10-16(11-21-12-17)15-8-13-2-1-6-22-18(23)4-3-14(9-15)19(13)22/h8-12H,1-7H2
InChIKeyDVPBHNUWGZJRIA-UHFFFAOYSA-N
XLogP3.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 90254692) is 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(-c3cncc(OCCF)c3)cc3c2N1CCC3.
What is the InChIKey of 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is DVPBHNUWGZJRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-5-7-24-17-10-16(11-21-12-17)15-8-13-2-1-6-22-18(23)4-3-14(9-15)19(13)22/h8-12H,1-7H2.
What are the key properties of 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 326.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-fluoroethoxy)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 90254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).