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

C21H18FN3O — CID 58255349

IUPAC6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3cccc(F)c3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18FN3O/c22-18-3-1-2-14(12-18)20(24-9-7-23-13-24)17-10-15-4-5-19(26)25-8-6-16(11-17)21(15)25/h1-3,7,9-13,20H,4-6,8H2
InChIKeyVEXPHGLFRIHIPQ-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.50
Rot. Bonds3

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

6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255349) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255349
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3cccc(F)c3)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18FN3O/c22-18-3-1-2-14(12-18)20(24-9-7-23-13-24)17-10-15-4-5-19(26)25-8-6-16(11-17)21(15)25/h1-3,7,9-13,20H,4-6,8H2
InChIKeyVEXPHGLFRIHIPQ-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(Imidazol-1-yl-phenyl-methyl)-3,4-dihydro-1H-quinolin-2-one
CID 14373260
1-(3,4-Dimethylphenyl)-1'-[(1-methylimidazol-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 25173666
1'-[(1-Methylimidazol-2-yl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
CID 44462748
8-Imidazol-1-yl-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
CID 44479646
6-(1-Imidazol-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479884
6-[Imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255346
6-[Cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255361
6-[Cyclopropyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255382
6-[(2-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255389
3-[Imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile
CID 58255430
6-[(4-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255436
6-(1-Imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255438

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255349) is 6-[(3-fluorophenyl)-imidazol-1-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)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3cccc(F)c3)n3ccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is VEXPHGLFRIHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-18-3-1-2-14(12-18)20(24-9-7-23-13-24)17-10-15-4-5-19(26)25-8-6-16(11-17)21(15)25/h1-3,7,9-13,20H,4-6,8H2.
What are the key properties of 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 347.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).