3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile

C22H18N4O — CID 58255430

IUPAC3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIInChI=1S/C22H18N4O/c23-13-15-2-1-3-16(10-15)21(25-9-7-24-14-25)19-11-17-4-5-20(27)26-8-6-18(12-19)22(17)26/h1-3,7,9-12,14,21H,4-6,8H2
InChIKeyBODHDTKMCNGJSG-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.23
Rot. Bonds3

About 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile

3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile (PubChem CID 58255430) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile
PubChem CID58255430
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIInChI=1S/C22H18N4O/c23-13-15-2-1-3-16(10-15)21(25-9-7-24-14-25)19-11-17-4-5-20(27)26-8-6-18(12-19)22(17)26/h1-3,7,9-12,14,21H,4-6,8H2
InChIKeyBODHDTKMCNGJSG-UHFFFAOYSA-N
XLogP3.23
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-Benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-5-yl)benzonitrile
CID 9927427
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-[(3-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255349
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
6-[(4-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255436

Frequently Asked Questions

What is the IUPAC name of 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile?
The IUPAC name of 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) is 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile?
The canonical SMILES for 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile is N#Cc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1.
What is the InChIKey of 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile?
The InChIKey is BODHDTKMCNGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-13-15-2-1-3-16(10-15)21(25-9-7-24-14-25)19-11-17-4-5-20(27)26-8-6-18(12-19)22(17)26/h1-3,7,9-12,14,21H,4-6,8H2.
What are the key properties of 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile?
3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[imidazol-1-yl-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]benzonitrile is sourced from PubChem (CID 58255430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).