0739-0171 Screening compound: 7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine

0739-0171 Screening compound: 7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine
0739-0171 Screening compound: 7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 0739-0171
7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0739-0171

Molecular Formula

C25H21FO5 (C25 H21 FO5)

Compound Name

7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine

IUPAC name

7-{3-[2-(benzyloxy)-5-fluorobenzoyl]oxiran-2-yl}-34-dihydro-2H-15-benzodioxepine

SMILES

O=C(C1OC1c(cc1)cc2c1OCCCO2)c(cc(cc1)F)c1OCc1ccccc1

InChI

InChI=1S/C25H21FO5/c26-18-8-10-20(30-15-16-5-2-1-3-6-16)19(14-18)23(27)25-24(31-25)17-7-9-21-22(13-17)29-12-4-11-28-21/h1-3,5-10,13-14,24-25H,4,11-12,15H2

InChI Key

BCMDGXDRJCDIAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00991505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.682

Distribution Coefficient, logD

4.682

Water Solubility, LogSw

-5.02

Polar Surface Area

45.627

Acid Dissociation Constant (pKa)

14.42

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.00

0739-0171 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0739-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0739-0171?
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What is the minimum amount of 0739-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0739-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0739-0171
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 0739-0171 available by request