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

ID: ALA2272528

PubChem CID: 10891611

Max Phase: Preclinical

Molecular Formula: C15H12Cl2N2

Molecular Weight: 291.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc2c1N1Cc3cccc(Cl)c3N(C2)C1

Standard InChI:  InChI=1S/C15H12Cl2N2/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:  AGJKBCBVZHLNFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.3095  -14.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096  -16.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355  -16.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355  -14.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265  -16.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258  -15.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085  -14.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912  -15.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959  -16.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139  -16.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150  -15.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119  -16.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236  -16.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390  -16.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381  -15.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257  -14.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238  -15.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068  -14.0368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4214  -17.3343    0.0000 Cl  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:

   

   ALA2272528

   3,11-Dichloro-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: 291.18

Molecular Weight (Monoisotopic): 290.0378

AlogP: 4.29

#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: 4.81

CX LogD: 4.81

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.60

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