N-(4-fluorobenzyl)-4,5-dihydrooxazol-2-amine

ID: ALA2286096

PubChem CID: 76323713

Max Phase: Preclinical

Molecular Formula: C10H11FN2O

Molecular Weight: 194.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(CNC2=NCCO2)cc1

Standard InChI:  InChI=1S/C10H11FN2O/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)

Standard InChI Key:  FQYAHAARRZIJLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   31.0077  -15.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7042  -14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4249  -14.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4518  -15.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8075  -16.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0855  -17.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9023  -17.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1290  -16.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2891  -14.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5931  -15.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6181  -15.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3450  -16.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0380  -15.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9240  -16.3241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286096

   N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine

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: 194.21

Molecular Weight (Monoisotopic): 194.0855

AlogP: 1.30

#Rotatable Bonds: 2

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 1.82

CX LogD: 1.70

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.11

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source

Source(1):

• Scientific Literature