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

C19H21N3O — CID 58255361

IUPAC6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(C3CCC3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C19H21N3O/c23-17-5-4-14-10-16(11-15-6-8-22(17)19(14)15)18(13-2-1-3-13)21-9-7-20-12-21/h7,9-13,18H,1-6,8H2
InChIKeyVLMXTDCZRRXWOY-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.11
Rot. Bonds3

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

6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255361) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255361
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(C3CCC3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C19H21N3O/c23-17-5-4-14-10-16(11-15-6-8-22(17)19(14)15)18(13-2-1-3-13)21-9-7-20-12-21/h7,9-13,18H,1-6,8H2
InChIKeyVLMXTDCZRRXWOY-UHFFFAOYSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255361) is 6-[cyclobutyl(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-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(C3CCC3)n3ccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is VLMXTDCZRRXWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-17-5-4-14-10-16(11-15-6-8-22(17)19(14)15)18(13-2-1-3-13)21-9-7-20-12-21/h7,9-13,18H,1-6,8H2.
What are the key properties of 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 307.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).