1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione|1,9-diazatetracyclo[9.7.0.03,<sup...

General Information

Structure

Molecular Formula

C₁₆H₁₂N₂O₂

Molecular Mass

264.27868

Exact Mass

264.08987763

Charge

InChI

InChI=1S/C16H12N2O2/c19-15-14-9-10-5-1-4-8-13(10)18(14)16(20)11-6-2-3-7-12(11)17-15/h1-8,14H,9H2,(H,17,19)

InChIKey

WPDQTUIEHQISKR-UHFFFAOYSA-N

Canonic Smiles

O=C1Nc2ccccc2C(=O)N2C1Cc1c2cccc1

Isomeric Smiles

N12C(=O)c3c(NC(=O)C1Cc1c2cccc1)cccc3

Calculated Properties

JChem

Acid pKa

10.729302

H Acceptors

H Donor

LogD (pH = 5.5)

2.1200783

LogD (pH = 7.4)

2.1198783

Log P

2.120081

Molar Refractivity

76.0662

Polarizability

28.194777

Polar Surface Area

49.41

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1,9-diazatetracyclo[9.7.0.0³,⁸.0¹³,¹⁸]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione 1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

IUPAC Traditional name

1,9-diazatetracyclo[9.7.0.0³,⁸.0¹³,¹⁸]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione 1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

Synonyms

5H-Indolo[2,1-c][1,4]benzodiazepine-6,12(5aH,7H)-dione

Names and Identifiers

Registration numbers

PubChem SID

162026705

PubChem CID

51052355

MDL Number

MFCD18064947

Registration numbers

Properties