2557-4087 Screening compound: 11-(4-ethylphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

2557-4087 Screening compound: 11-(4-ethylphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
2557-4087 Screening compound: 11-(4-ethylphenyl)-3-(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 2557-4087
11-(4-ethylphenyl)-3-(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

2557-4087

Molecular Formula

C28H28N2O2 (C28 H28 N2 O2)

Compound Name

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

IUPAC name

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

SMILES

CCc1ccc(C2Nc(cccc3)c3NC(CC(C3)c(cc4)ccc4OC)=C2C3=O)cc1

InChI

InChI=1S/C28H28N2O2/c1-3-18-8-10-20(11-9-18)28-27-25(29-23-6-4-5-7-24(23)30-28)16-21(17-26(27)31)19-12-14-22(32-2)15-13-19/h4-15,21,28-30H,3,16-17H2,1-2H3

InChI Key

BGWSQAWIJSVEQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01596352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.54

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.190

Distribution Coefficient, logD

6.174

Water Solubility, LogSw

-5.59

Polar Surface Area

44.020

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

2557-4087 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 2557-4087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2557-4087?
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What is the minimum amount of 2557-4087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2557-4087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2557-4087
  • 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 2557-4087 available by request