1,7-Dibromo-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272533

PubChem CID: 11068924

Max Phase: Preclinical

Molecular Formula: C15H12Br2N2

Molecular Weight: 380.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1cccc2c1CN1CN2Cc2c(Br)cccc21

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

Standard InChI Key:  DTBUHFJYVXUENS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.2471  -18.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472  -20.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731  -20.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731  -18.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642  -20.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634  -19.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461  -19.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288  -19.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335  -20.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515  -20.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526  -19.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494  -20.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612  -20.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766  -20.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757  -19.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633  -19.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614  -19.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557  -21.5454    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3628  -18.2439    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
 10 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272533

   6,14-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: -0.34

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