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

C23H17F3N2O2 — CID 58255470

IUPAC6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(-c3cncc(-c4ccccc4OC(F)(F)F)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)30-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(29)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2
InChIKeyDXMRQFCBWDEKBN-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.15
Rot. Bonds3

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

6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255470) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255470
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(-c3cncc(-c4ccccc4OC(F)(F)F)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)30-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(29)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2
InChIKeyDXMRQFCBWDEKBN-UHFFFAOYSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255470) is 6-[5-[2-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(-c3cncc(-c4ccccc4OC(F)(F)F)c3)cc3c2N1CC3.
What is the InChIKey of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is DXMRQFCBWDEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c24-23(25,26)30-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(29)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2.
What are the key properties of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 410.40 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).