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

ID: ALA2286087

PubChem CID: 76330952

Max Phase: Preclinical

Molecular Formula: C10H11FN2O

Molecular Weight: 194.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccccc1CNC1=NCCO1

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

Standard InChI Key:  XSBSGHCORWUWHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   21.7544  -11.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4509  -10.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1717  -11.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1985  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5543  -12.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8322  -13.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6490  -13.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8757  -12.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0359  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399  -11.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3649  -12.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917  -12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7848  -12.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0120   -9.9953    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
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286087

   N-[(2-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: 6.84

CX LogP: 1.82

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.40

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