2-((4-Fluorophenoxy)methyl)-4H-3,1-benzoxazin-4-one

ID: ALA2272475

PubChem CID: 76308882

Max Phase: Preclinical

Molecular Formula: C15H10FNO3

Molecular Weight: 271.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc(COc2ccc(F)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C15H10FNO3/c16-10-5-7-11(8-6-10)19-9-14-17-13-4-2-1-3-12(13)15(18)20-14/h1-8H,9H2

Standard InChI Key:  NTRXZJHSUNJASA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   18.5178   -6.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9264   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5178   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7007   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2921   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7007   -6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4749   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663   -6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4749   -6.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2921   -6.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2921   -3.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7436   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1522   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9694   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3780   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6038   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3780   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4210   -4.5975    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  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  5  7  2  0
  4 11  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 14  1  0
 12 13  1  0
  2 12  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272475

   2-[(4-Fluorophenoxy)methyl]-3,1-benzoxazin-4-one

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: 271.25

Molecular Weight (Monoisotopic): 271.0645

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 52.33

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.28

References

1. Aibibuli Z, Wang Y, Tu H, Huang X, Zhang A..  (2012)  Facile synthesis and herbicidal evaluation of 4H-3,1-benzoxazin-4-ones and 3H-quinazolin-4-ones with 2-phenoxymethyl substituents.,  17  (3): [PMID:22418925] [10.3390/molecules17033181]

Source

Source(1):

• Scientific Literature