4-(3-bromo-4-fluorophenyl)-6-fluoro-1H-benzo[d][1,2]oxazine

ID: ALA2272563

PubChem CID: 76330697

Max Phase: Preclinical

Molecular Formula: C14H8BrF2NO

Molecular Weight: 324.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(c1)C(c1ccc(F)c(Br)c1)=NOC2

Standard InChI:  InChI=1S/C14H8BrF2NO/c15-12-5-8(2-4-13(12)17)14-11-6-10(16)3-1-9(11)7-19-18-14/h1-6H,7H2

Standard InChI Key:  MTXULIDBXBPVHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.1847  -12.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836  -13.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980  -13.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6141  -13.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962  -11.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6165  -12.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3259  -11.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211  -11.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007  -10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852  -11.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0429  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462  -13.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624  -13.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4746  -13.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4659  -12.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492  -11.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1756  -11.9479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.1921  -13.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978  -14.4622    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
  3 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272563

   4-(3-bromo-4-fluorophenyl)-6-fluoro-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: 324.12

Molecular Weight (Monoisotopic): 322.9757

AlogP: 4.01

#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: 1.69

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.95

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