3,9-Diiodo-2,8-dimethyl-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272510

PubChem CID: 10983936

Max Phase: Preclinical

Molecular Formula: C17H16I2N2

Molecular Weight: 502.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1I)N1Cc3cc(C)c(I)cc3N(C2)C1

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

Standard InChI Key:  YHEBFLZSIXHVEH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8030  -15.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031  -17.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292  -17.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199  -16.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192  -15.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017  -15.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842  -15.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890  -16.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071  -16.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089  -15.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057  -16.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176  -16.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331  -16.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323  -15.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198  -15.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175  -15.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693  -15.1951    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461  -16.8412    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451  -15.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781  -16.8531    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
  8 18  1  0
 14 19  1  0
 15 20  1  0
  9 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272510

   4,12-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: -0.19

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