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

C23H19FN2O — CID 71521801

IUPAC6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3
InChIInChI=1S/C23H19FN2O/c24-20-3-1-2-16(14-20)22(15-6-9-25-10-7-15)19-12-17-4-5-21(27)26-11-8-18(13-19)23(17)26/h1-3,6-7,9-10,12-14,22H,4-5,8,11H2
InChIKeyZZBHFQHOABMONM-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.24
Rot. Bonds3

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

6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71521801) has the molecular formula C23H19FN2O and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71521801
Molecular FormulaC23H19FN2O
Molecular Weight358.42 g/mol
Exact Mass358.15
IUPAC Name6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3
InChIInChI=1S/C23H19FN2O/c24-20-3-1-2-16(14-20)22(15-6-9-25-10-7-15)19-12-17-4-5-21(27)26-11-8-18(13-19)23(17)26/h1-3,6-7,9-10,12-14,22H,4-5,8,11H2
InChIKeyZZBHFQHOABMONM-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-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71521801) is 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3.
What is the InChIKey of 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is ZZBHFQHOABMONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O/c24-20-3-1-2-16(14-20)22(15-6-9-25-10-7-15)19-12-17-4-5-21(27)26-11-8-18(13-19)23(17)26/h1-3,6-7,9-10,12-14,22H,4-5,8,11H2.
What are the key properties of 6-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(3-fluorophenyl)-pyridin-4-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-[(3-fluorophenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71521801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).