8011-5449 Screening compound: 11-(2,5-difluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8011-5449 Screening compound: 11-(2,5-difluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8011-5449 Screening compound: 11-(2,5-difluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-5449
11-(2,5-difluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

8011-5449

Molecular Formula

C25H20F2N2O (C25 H20 F2 N2 O)

Compound Name

11-(2,5-difluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(25-difluorophenyl)-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c2ccccc2)C2=C1Nc(cccc1)c1NC2c(cc(cc1)F)c1F

InChI

InChI=1S/C25H20F2N2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2

InChI Key

XXZYQBNZJPDXAW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105270

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.44

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.716

Distribution Coefficient, logD

5.704

Water Solubility, LogSw

-5.78

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

0.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

8011-5449 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8011-5449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-5449?
Check Price and Availability of 8011-5449, 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 8011-5449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-5449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-5449
  • 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 8011-5449 available by request