4,10-Diiodo-2,8-dimethyl-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272511

PubChem CID: 10896390

Max Phase: Preclinical

Molecular Formula: C17H16I2N2

Molecular Weight: 502.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(I)c2c(c1)CN1CN2Cc2cc(C)cc(I)c21

Standard InChI:  InChI=1S/C17H16I2N2/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9H2,1-2H3

Standard InChI Key:  AJLQICLQSIQERJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   12.5298  -14.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299  -16.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560  -16.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560  -14.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9468  -16.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9460  -15.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2285  -15.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111  -15.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5159  -16.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340  -16.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9356  -15.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325  -16.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6443  -16.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598  -16.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3589  -15.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6464  -15.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443  -15.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269  -14.2806    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421  -17.5787    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.0717  -15.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050  -16.7689    0.0000 C   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
 15 20  1  0
  9 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272511

   3,11-Diiodo-5,13-dimethyl-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: 502.14

Molecular Weight (Monoisotopic): 501.9403

AlogP: 4.81

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: -0.32

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