6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H19FN2O — CID 71521719

IUPAC6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C23H19FN2O/c24-20-6-3-15(4-7-20)22(18-2-1-10-25-14-18)19-12-16-5-8-21(27)26-11-9-17(13-19)23(16)26/h1-4,6-7,10,12-14,22H,5,8-9,11H2
InChIKeyXHJSBSUZQWMMHG-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.24
Rot. Bonds3

About 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71521719) has the molecular formula C23H19FN2O and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71521719
Molecular FormulaC23H19FN2O
Molecular Weight358.42 g/mol
Exact Mass358.15
IUPAC Name6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3
InChIInChI=1S/C23H19FN2O/c24-20-6-3-15(4-7-20)22(18-2-1-10-25-14-18)19-12-16-5-8-21(27)26-11-9-17(13-19)23(16)26/h1-4,6-7,10,12-14,22H,5,8-9,11H2
InChIKeyXHJSBSUZQWMMHG-UHFFFAOYSA-N
XLogP4.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71521719) is 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is XHJSBSUZQWMMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O/c24-20-6-3-15(4-7-20)22(18-2-1-10-25-14-18)19-12-16-5-8-21(27)26-11-9-17(13-19)23(16)26/h1-4,6-7,10,12-14,22H,5,8-9,11H2.
What are the key properties of 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 358.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71521719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).