8018-0968 Screening compound: 6-(2-chlorobenzyl)-6H-isoindolo[1,2-b][1,3,4]benzotriazepin-5(8H)-one

8018-0968 Screening compound: 6-(2-chlorobenzyl)-6H-isoindolo[1,2-b][1,3,4]benzotriazepin-5(8H)-one
8018-0968 Screening compound: 6-(2-chlorobenzyl)-6H-isoindolo[1,2-b][1,3,4]benzotriazepin-5(8H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0968
6-(2-chlorobenzyl)-6H-isoindolo[1,2-b][1,3,4]benzotriazepin-5(8H)-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

8018-0968

Molecular Formula

C22H16ClN3O (C22 H16 ClN3 O)

Compound Name

6-(2-chlorobenzyl)-6H-isoindolo[1,2-b][1,3,4]benzotriazepin-5(8H)-one

IUPAC name

10-[(2-chlorophenyl)methyl]-21011-triazatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-135713(18)1416-heptaen-9-one

SMILES

O=C1N(Cc(cccc2)c2Cl)N(Cc2c3cccc2)C3=Nc2c1cccc2

InChI

InChI=1S/C22H16ClN3O/c23-19-11-5-2-8-16(19)14-26-22(27)18-10-4-6-12-20(18)24-21-17-9-3-1-7-15(17)13-25(21)26/h1-12H,13-14H2

InChI Key

UWRHBBPQNGJMCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07022537

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.84

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.940

Distribution Coefficient, logD

3.940

Water Solubility, LogSw

-4.33

Polar Surface Area

28.288

Acid Dissociation Constant (pKa)

23.31

Base Dissociation Constant (pKb)

0.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

8018-0968 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 8018-0968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0968?
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What is the minimum amount of 8018-0968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0968
  • 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 8018-0968 available by request