6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C19H17N3O2 — CID 58255637

IUPAC6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccco3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C19H17N3O2/c23-17-4-3-13-10-15(11-14-5-7-22(17)18(13)14)19(16-2-1-9-24-16)21-8-6-20-12-21/h1-2,6,8-12,19H,3-5,7H2
InChIKeyUGLUNZHVLDUSQJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.95
Rot. Bonds3

About 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255637) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255637
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccco3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C19H17N3O2/c23-17-4-3-13-10-15(11-14-5-7-22(17)18(13)14)19(16-2-1-9-24-16)21-8-6-20-12-21/h1-2,6,8-12,19H,3-5,7H2
InChIKeyUGLUNZHVLDUSQJ-UHFFFAOYSA-N
XLogP2.95
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255637) is 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3ccco3)n3ccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is UGLUNZHVLDUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-17-4-3-13-10-15(11-14-5-7-22(17)18(13)14)19(16-2-1-9-24-16)21-8-6-20-12-21/h1-2,6,8-12,19H,3-5,7H2.
What are the key properties of 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 319.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[furan-2-yl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).