3999-6281 Screening compound: 3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3999-6281 Screening compound: 3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3999-6281 Screening compound: 3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-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 3999-6281
3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-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

3999-6281

Molecular Formula

C26H23ClN2O3 (C26 H23 ClN2 O3)

Compound Name

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

IUPAC name

14-(2-chlorophenyl)-10-(3-hydroxy-4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(ccc(C1Nc(cccc2)c2NC(CC(C2)c(cccc3)c3Cl)=C1C2=O)c1)c1O

InChI

InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3

InChI Key

LEWZYXRJQLNBGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188780

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.93

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.256

Distribution Coefficient, logD

5.230

Water Solubility, LogSw

-5.51

Polar Surface Area

60.655

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

1.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

3999-6281 in Drug Discovery

Included in Screening Libraries

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 3999-6281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6281?
Check Price and Availability of 3999-6281, 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 3999-6281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6281
  • 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 3999-6281 available by request