CAS 885-70-1|2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one|2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one|5,6-Dihydro-6-oxo-11H-pyr...

General Information

Structure

Molecular Formula

C₁₂H₉N₃O

Molecular Mass

211.21936

Exact Mass

211.07456192

Charge

InChI

InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)

InChIKey

MIRBIZDDMSFTKY-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]c2cccnc2[nH]c2c1cccc2

Isomeric Smiles

[nH]1c2c([nH]c(=O)c3c1cccc3)cccn2

Calculated Properties

JChem

Acid pKa

10.884205

H Acceptors

H Donor

LogD (pH = 5.5)

3.1485162

LogD (pH = 7.4)

3.2069254

Log P

3.2085958

Molar Refractivity

62.1763

Polarizability

22.444824

Polar Surface Area

54.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2,4,9-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

IUPAC name

2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2,4,9-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Synonyms

5,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepine5,11-Dihydropyrido[2,3-b][1,4]benzodiazepin-6-one5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:65500