8015-0059 Screening compound: 4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

8015-0059 Screening compound: 4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
8015-0059 Screening compound: 4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-0059
4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

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

8015-0059

Molecular Formula

C22H30N2O2 (C22 H30 N2 O2)

Compound Name

4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

IUPAC name

7-cyclohexyl-1213-diethoxy-28-diazatricyclo[8.4.0.0^{26}]tetradeca-1(14)351012-pentaene

SMILES

CCOc(cc(CNC(C1CCCCC1)c1cccn1-1)c1c1)c1OCC

InChI

InChI=1S/C22H30N2O2/c1-3-25-20-13-17-15-23-22(16-9-6-5-7-10-16)18-11-8-12-24(18)19(17)14-21(20)26-4-2/h8,11-14,16,22-23H,3-7,9-10,15H2,1-2H3/t22-/m1/s1

InChI Key

DATWQWIQCMIEAA-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03821602

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

354.49

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.858

Distribution Coefficient, logD

0.117

Water Solubility, LogSw

-3.87

Polar Surface Area

28.657

Acid Dissociation Constant (pKa)

24.88

Base Dissociation Constant (pKb)

11.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.54

8015-0059 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8015-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-0059?
Check Price and Availability of 8015-0059, 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 8015-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-0059
  • 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 8015-0059 available by request