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

ID: ALA2272776

PubChem CID: 12182172

Max Phase: Preclinical

Molecular Formula: C15H10F4N2

Molecular Weight: 294.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(F)c2c(c1)CN1CN2Cc2cc(F)cc(F)c21

Standard InChI:  InChI=1S/C15H10F4N2/c16-10-1-8-5-20-7-21(14(8)12(18)3-10)6-9-2-11(17)4-13(19)15(9)20/h1-4H,5-7H2

Standard InChI Key:  CIPNHSPITVXCSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   13.0036  -23.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0037  -25.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298  -25.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298  -23.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4206  -24.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4199  -23.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024  -23.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9850  -23.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898  -24.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7079  -25.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4094  -23.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4063  -24.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181  -25.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8336  -24.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8326  -23.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1202  -23.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182  -24.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7008  -22.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790  -25.0460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -25.8558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5454  -23.3807    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
  7 18  1  0
  9 19  1  0
 13 20  1  0
 15 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272776

   3,5,11,13-Tetrafluoro-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: 294.25

Molecular Weight (Monoisotopic): 294.0780

AlogP: 3.54

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.74

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