4,10-Dibromo-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272527

PubChem CID: 11003394

Max Phase: Preclinical

Molecular Formula: C15H12Br2N2

Molecular Weight: 380.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1cccc2c1N1Cc3cccc(Br)c3N(C2)C1

Standard InChI:  InChI=1S/C15H12Br2N2/c16-12-5-1-3-10-7-18-9-19(14(10)12)8-11-4-2-6-13(17)15(11)18/h1-6H,7-9H2

Standard InChI Key:  PBCIBTGXOMQYJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   38.4426   -9.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4427  -11.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2687  -11.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2687   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8595  -11.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8589  -10.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1414  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4240  -10.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4287  -11.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1468  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8482  -10.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8451  -11.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5569  -11.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2724  -11.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2716  -10.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5592  -10.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2571  -10.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1398   -9.2343    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   40.5547  -12.5323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  5  2  1  0
  2  3  1  0
  3 12  1  0
 11  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  3 17  1  0
  7 18  1  0
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272527

   3,11-Dibromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.08

Molecular Weight (Monoisotopic): 377.9367

AlogP: 4.51

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.33

References

1. Thirunarayanan G.  (2012)  Antimicrobial and insect antifeedant activities of some Trogers bases,  [10.1016/j.arabjc.2012.10.025]

Source

Source(1):

• Scientific Literature