J031-0999 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-4-fluorobenzamide

J031-0999 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-4-fluorobenzamide
J031-0999 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0999
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-4-fluorobenzamide

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

J031-0999

Molecular Formula

C19H20FNO3 (C19 H20 FNO3)

Compound Name

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-4-fluorobenzamide

IUPAC name

N-[1-(34-dihydro-2H-15-benzodioxepin-7-yl)propyl]-4-fluorobenzamide

SMILES

CCC(c(cc1)cc2c1OCCCO2)NC(c(cc1)ccc1F)=O

InChI

InChI=1S/C19H20FNO3/c1-2-16(21-19(22)13-4-7-15(20)8-5-13)14-6-9-17-18(12-14)24-11-3-10-23-17/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t16-/m0/s1

InChI Key

XIMIILBNJBHVOH-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27220852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.223

Distribution Coefficient, logD

3.223

Water Solubility, LogSw

-3.37

Polar Surface Area

40.436

Acid Dissociation Constant (pKa)

12.64

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

J031-0999 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J031-0999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0999?
Check Price and Availability of J031-0999, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J031-0999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0999
  • 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 J031-0999 available by request