13-chloro-11-methyl-12-[(4-methylphenyl)methyl]-1,8-diazatricyclo[7.4.0.0<sup>2</sup>,<sup>7</sup>]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile|1-chloro-3-methyl-2-(4-methylbenzyl)benzo[4,5]imidazo...

General Information

Structure

Molecular Formula

C₂₁H₁₆ClN₃

Molecular Mass

345.82484

Exact Mass

345.10327521

Charge

InChI

InChI=1S/C21H16ClN3/c1-13-7-9-15(10-8-13)11-16-14(2)17(12-23)21-24-18-5-3-4-6-19(18)25(21)20(16)22/h3-10H,11H2,1-2H3

InChIKey

QJCSIRGIDBQVKK-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(C)c(Cc2ccc(cc2)C)c(n2c1nc1c2cccc1)Cl

Isomeric Smiles

n12c(c(c(c(c1Cl)Cc1ccc(cc1)C)C)C#N)nc1c2cccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.4030514

LogD (pH = 7.4)

5.4573245

Log P

5.458066

Molar Refractivity

102.2392

Polarizability

39.437283

Polar Surface Area

41.09

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

13-chloro-11-methyl-12-[(4-methylphenyl)methyl]-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

Synonyms

1-chloro-3-methyl-2-(4-methylbenzyl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

IUPAC Traditional name

13-chloro-11-methyl-12-[(4-methylphenyl)methyl]-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

Names and Identifiers

Registration numbers

PubChem CID

2772072

PubChem SID

162215810

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121457