5751-8454 Screening compound: 11-(2-isopropoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5751-8454 Screening compound: 11-(2-isopropoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5751-8454 Screening compound: 11-(2-isopropoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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 5751-8454
11-(2-isopropoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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

5751-8454

Molecular Formula

C31H34N2O5 (C31 H34 N2 O5)

Compound Name

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

IUPAC name

10-[2-(propan-2-yloxy)phenyl]-14-(345-trimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)Oc1c(C2Nc(cccc3)c3NC(CC(C3)c(cc4OC)cc(OC)c4OC)=C2C3=O)cccc1

InChI

InChI=1S/C31H34N2O5/c1-18(2)38-26-13-9-6-10-21(26)30-29-24(32-22-11-7-8-12-23(22)33-30)14-19(15-25(29)34)20-16-27(35-3)31(37-5)28(17-20)36-4/h6-13,16-19,30,32-33H,14-15H2,1-5H3

InChI Key

SESRSICATWEMRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03632421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.612

Distribution Coefficient, logD

5.596

Water Solubility, LogSw

-5.42

Polar Surface Area

66.344

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

5751-8454 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5751-8454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5751-8454?
Check Price and Availability of 5751-8454, 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 5751-8454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5751-8454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5751-8454
  • 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 5751-8454 available by request