3046-8781 Screening compound: 11-(2,3-dimethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8781 Screening compound: 11-(2,3-dimethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8781 Screening compound: 11-(2,3-dimethoxyphenyl)-3,3-dimethyl-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 3046-8781
11-(2,3-dimethoxyphenyl)-3,3-dimethyl-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

3046-8781

Molecular Formula

C23H26N2O3 (C23 H26 N2 O3)

Compound Name

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

IUPAC name

10-(23-dimethoxyphenyl)-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c(cccc3OC)c3OC)=C2C1=O

InChI

InChI=1S/C23H26N2O3/c1-23(2)12-17-20(18(26)13-23)21(25-16-10-6-5-9-15(16)24-17)14-8-7-11-19(27-3)22(14)28-4/h5-11,21,24-25H,12-13H2,1-4H3/t21-/m0/s1

InChI Key

BJPRJOUOTIAMCN-NRFANRHFSA-N

MDL Number (MFCD)

MFCD01647940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.045

Distribution Coefficient, logD

4.035

Water Solubility, LogSw

-4.39

Polar Surface Area

52.096

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

10.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

3046-8781 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Dark Chemical Matter Library (18430 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3046-8781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8781?
Check Price and Availability of 3046-8781, 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 3046-8781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8781
  • 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 3046-8781 available by request