6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C21H19N3O — CID 58255346

IUPAC6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H19N3O/c25-19-7-6-16-12-18(13-17-8-10-24(19)21(16)17)20(23-11-9-22-14-23)15-4-2-1-3-5-15/h1-5,9,11-14,20H,6-8,10H2
InChIKeyDBXDVUDOGFEJMT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.36
Rot. Bonds3

About 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255346) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255346
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H19N3O/c25-19-7-6-16-12-18(13-17-8-10-24(19)21(16)17)20(23-11-9-22-14-23)15-4-2-1-3-5-15/h1-5,9,11-14,20H,6-8,10H2
InChIKeyDBXDVUDOGFEJMT-UHFFFAOYSA-N
XLogP3.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255346) is 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is DBXDVUDOGFEJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c25-19-7-6-16-12-18(13-17-8-10-24(19)21(16)17)20(23-11-9-22-14-23)15-4-2-1-3-5-15/h1-5,9,11-14,20H,6-8,10H2.
What are the key properties of 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 329.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).