5991-0560 Screening compound: 11-(3,4-dichlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0560 Screening compound: 11-(3,4-dichlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0560 Screening compound: 11-(3,4-dichlorophenyl)-3-(4-ethoxy-3-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 5991-0560
11-(3,4-dichlorophenyl)-3-(4-ethoxy-3-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

5991-0560

Molecular Formula

C28H26Cl2N2O3 (C28 H26 Cl2 N2 O3)

Compound Name

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

IUPAC name

10-(34-dichlorophenyl)-14-(4-ethoxy-3-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc(ccc(C(C1)CC(Nc(cccc2)c2NC2c(cc3)cc(Cl)c3Cl)=C2C1=O)c1)c1OC

InChI

InChI=1S/C28H26Cl2N2O3/c1-3-35-25-11-9-16(15-26(25)34-2)18-13-23-27(24(33)14-18)28(17-8-10-19(29)20(30)12-17)32-22-7-5-4-6-21(22)31-23/h4-12,15,18,28,31-32H,3,13-14H2,1-2H3

InChI Key

SZNPKIRRXIOMHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.685

Distribution Coefficient, logD

6.669

Water Solubility, LogSw

-6.49

Polar Surface Area

51.317

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

5991-0560 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 5991-0560 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0560?
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What is the minimum amount of 5991-0560 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0560
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0560
  • 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 5991-0560 available by request