2-((4-Fluorophenoxy)methyl)-6-methyl-4H-3,1-benzoxazin-4-one

ID: ALA2272478

PubChem CID: 76319820

Max Phase: Preclinical

Molecular Formula: C16H12FNO3

Molecular Weight: 285.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(COc3ccc(F)cc3)oc(=O)c2c1

Standard InChI:  InChI=1S/C16H12FNO3/c1-10-2-7-14-13(8-10)16(19)21-15(18-14)9-20-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3

Standard InChI Key:  ZIXNXLRWPYURQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.3469  -17.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7555  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3469  -16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5297  -16.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5297  -17.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3039  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8953  -17.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3039  -18.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211  -18.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211  -15.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9813  -16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7985  -16.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2071  -15.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0243  -15.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4329  -16.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0243  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2071  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501  -16.2817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0782  -17.6947    0.0000 C   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
  8 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272478

   2-[(4-Fluorophenoxy)methyl]-6-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: 285.27

Molecular Weight (Monoisotopic): 285.0801

AlogP: 3.21

#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: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.36

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