2,8-Difluoro-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272782

PubChem CID: 11149578

Max Phase: Preclinical

Molecular Formula: C15H12F2N2

Molecular Weight: 258.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(c1)CN1CN2Cc2cc(F)ccc21

Standard InChI:  InChI=1S/C15H12F2N2/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9H2

Standard InChI Key:  WKTSYYDPDVCWTR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   30.1278   -1.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1279   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9539   -3.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9539   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5448   -3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5441   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8266   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1093   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1140   -3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8321   -3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5304   -3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2422   -3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9576   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9567   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2443   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9423   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4032   -3.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6695   -1.8256    0.0000 F   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
  9 18  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272782

   5,13-Difluoro-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: 258.27

Molecular Weight (Monoisotopic): 258.0969

AlogP: 3.26

#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: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.65

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