D622-0096 Screening compound: 1-[3,4-dihydro-1(2H)-quinolinyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]-1-ethanone

D622-0096 Screening compound: 1-[3,4-dihydro-1(2H)-quinolinyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]-1-ethanone
D622-0096 Screening compound: 1-[3,4-dihydro-1(2H)-quinolinyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound D622-0096
1-[3,4-dihydro-1(2H)-quinolinyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]-1-ethanone

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

D622-0096

Molecular Formula

C21H18F3N3O3 (C21 H18 F3 N3 O3)

Compound Name

1-[3,4-dihydro-1(2H)-quinolinyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]-1-ethanone

IUPAC name

1-(1234-tetrahydroquinolin-1-yl)-2-[5-(trifluoromethyl)-1013-dioxa-46-diazatricyclo[7.4.0.0^{37}]trideca-1(9)257-tetraen-4-yl]ethan-1-one

SMILES

O=C(Cn1c(cc2OCCOc2c2)c2nc1C(F)(F)F)N(CCC1)c2c1cccc2

InChI

InChI=1S/C21H18F3N3O3/c22-21(23,24)20-25-14-10-17-18(30-9-8-29-17)11-16(14)27(20)12-19(28)26-7-3-5-13-4-1-2-6-15(13)26/h1-2,4,6,10-11H,3,5,7-9,12H2

InChI Key

UKMPBAMPCFEBKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594898

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.864

Distribution Coefficient, logD

2.864

Water Solubility, LogSw

-3.26

Polar Surface Area

41.047

Acid Dissociation Constant (pKa)

16.85

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D622-0096 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with D622-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D622-0096?
Check Price and Availability of D622-0096, 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 D622-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D622-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D622-0096
  • 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 D622-0096 available by request