ethyl 2-(6-(1,3-dioxo-4,5,6,7-tetrahydro-1H-isoindol-2(3H)-yl)-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)-2-phenylacetate

ID: ALA2230194

PubChem CID: 44478366

Max Phase: Preclinical

Molecular Formula: C26H23FN2O6

Molecular Weight: 478.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(c1ccccc1)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21

Standard InChI:  InChI=1S/C26H23FN2O6/c1-2-34-26(33)23(15-8-4-3-5-9-15)28-20-13-19(18(27)12-21(20)35-14-22(28)30)29-24(31)16-10-6-7-11-17(16)25(29)32/h3-5,8-9,12-13,23H,2,6-7,10-11,14H2,1H3

Standard InChI Key:  JFTXPYZYRBYXMG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2230194

   Ethyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]-2-phenylacetate

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: 478.48

Molecular Weight (Monoisotopic): 478.1540

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.03

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.69

References

1. Huang MZ, Luo FX, Mo HB, Ren YG, Wang XG, Ou XM, Lei MX, Liu AP, Huang L, Xu MC..  (2009)  Synthesis and herbicidal activity of isoindoline-1,3-dione substituted benzoxazinone derivatives containing a carboxylic ester group.,  57  (20): [PMID:19772294] [10.1021/jf901897f]

Source

Source(1):

• Scientific Literature