2-(4-Fluoro-phenyl)-7-aza-bicyclo[2.2.1]heptane

ID: ALA336118

PubChem CID: 44355476

Max Phase: Preclinical

Molecular Formula: C12H14FN

Molecular Weight: 191.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2CC3CCC2N3)cc1

Standard InChI:  InChI=1S/C12H14FN/c13-9-3-1-8(2-4-9)11-7-10-5-6-12(11)14-10/h1-4,10-12,14H,5-7H2

Standard InChI Key:  GXRHSMGIBFOLIQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.1167   -0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.0958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  6  4  1  0
  7  2  1  0
  8  5  2  0
  9  5  1  0
 10  4  1  0
 11 12  1  0
 12  9  2  0
 13  8  1  0
 14 11  1  0
 10  7  1  0
  6  3  1  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA336118

   2-(4-Fluorophenyl)-7-azabicyclo[2.2.1]heptane

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: 191.25

Molecular Weight (Monoisotopic): 191.1110

AlogP: 2.43

#Rotatable Bonds: 1

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.70

CX LogP: 2.38

CX LogD: -0.59

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: 0.74

References

1. Horti AG, Scheffel U, Kimes AS, Musachio JL, Ravert HT, Mathews WB, Zhan Y, Finley PA, London ED, Dannals RF..  (1998)  Synthesis and evaluation of N-[11C]methylated analogues of epibatidine as tracers for positron emission tomographic studies of nicotinic acetylcholine receptors.,  41  (22): [PMID:9784094] [10.1021/jm980233p]

Source

Source(1):

• Scientific Literature