4-(3-chloro-4-fluorophenyl)-1H-benzo[d][1,2]oxazine

ID: ALA2272552

PubChem CID: 76327023

Max Phase: Preclinical

Molecular Formula: C14H9ClFNO

Molecular Weight: 261.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2=NOCc3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C14H9ClFNO/c15-12-7-9(5-6-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2

Standard InChI Key:  BDXLDTLTAFWQKM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   17.2834   -8.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2823   -9.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9903  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000   -9.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9885   -8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7024   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4054   -8.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   -7.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6867   -7.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9776   -7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1160   -8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1192   -9.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8290  -10.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5348   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5262   -8.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8159   -8.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2295   -8.4357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.2459  -10.0758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  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
 15 17  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272552

   4-(3-chloro-4-fluorophenyl)-1H-2,3-benzoxazine

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: 261.68

Molecular Weight (Monoisotopic): 261.0357

AlogP: 3.76

#Rotatable Bonds: 1

Polar Surface Area: 21.59

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.20

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.04

References

1. KAI H, TOMIDA M, NAKAI T, HORITA Y, UEYAMA Y, MIZUTANI A.  (2002)  Synthesis and Herbicidal Activity of 1H-2, 3-Benzoxazine Derivatives,  27  (1): [10.1584/jpestics.27.53]

Source

Source(1):

• Scientific Literature