3,9-Difluoro-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272532

PubChem CID: 10879755

Max Phase: Preclinical

Molecular Formula: C15H12F2N2

Molecular Weight: 258.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(c1)N1Cc3ccc(F)cc3N(C2)C1

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

Standard InChI Key:  YMLQPSXWRHLHJJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   38.4671  -14.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4672  -16.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2930  -16.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2930  -14.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8840  -15.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8834  -14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1659  -14.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4487  -14.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4534  -15.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1714  -16.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8725  -14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8694  -15.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5811  -16.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2965  -15.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2956  -14.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5833  -14.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2814  -15.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7340  -14.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.0093  -16.1052    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
  8 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272532

   4,12-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: -0.63

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