3,9-Dibromo-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272530

PubChem CID: 10959846

Max Phase: Preclinical

Molecular Formula: C15H12Br2N2

Molecular Weight: 380.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1ccc2c(c1)N1Cc3ccc(Br)cc3N(C2)C1

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

Standard InChI Key:  JRRCUQMXEGXHDW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   21.4179  -14.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4180  -16.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2440  -16.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2440  -14.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8349  -16.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8342  -15.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1167  -14.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993  -15.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4041  -16.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221  -16.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8236  -15.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8204  -16.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323  -16.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2477  -16.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2468  -15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5344  -14.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2323  -15.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846  -14.7733    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.9605  -16.4191    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
  8 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272530

   4,12-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: -0.22

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