8011-4902 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethoxy)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8011-4902 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethoxy)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8011-4902 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethoxy)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 8011-4902
3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethoxy)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

8011-4902

Molecular Formula

C28H25F3N2O4 (C28 H25 F3 N2 O4)

Compound Name

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

IUPAC name

14-(34-dimethoxyphenyl)-10-[4-(trifluoromethoxy)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2NC2c(cc3)ccc3OC(F)(F)F)=C2C1=O)c1)c1OC

InChI

InChI=1S/C28H25F3N2O4/c1-35-24-12-9-17(15-25(24)36-2)18-13-22-26(23(34)14-18)27(33-21-6-4-3-5-20(21)32-22)16-7-10-19(11-8-16)37-28(29,30)31/h3-12,15,18,27,32-33H,13-14H2,1-2H3

InChI Key

ALCGKBUQGAOIMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.965

Distribution Coefficient, logD

5.948

Water Solubility, LogSw

-5.57

Polar Surface Area

57.674

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

8011-4902 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-4902 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-4902?
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What is the minimum amount of 8011-4902 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-4902
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-4902
  • 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 8011-4902 available by request