C082-0033 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetamide

C082-0033 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetamide
C082-0033 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C082-0033
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetamide

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

C082-0033

Molecular Formula

C19H18N2O5 (C19 H18 N2 O5)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}acetamide

SMILES

O=C(CN(C(C1C2C3C=CC1C3)=O)C2=O)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C19H18N2O5/c22-15(20-12-3-4-13-14(8-12)26-6-5-25-13)9-21-18(23)16-10-1-2-11(7-10)17(16)19(21)24/h1-4,8,10-11,16-17H,5-7,9H2,(H,20,22)

InChI Key

AUKPYRVZNVVCSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04774873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.418

Distribution Coefficient, logD

0.418

Water Solubility, LogSw

-2.08

Polar Surface Area

69.309

Acid Dissociation Constant (pKa)

11.29

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.10

C082-0033 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS MPO Library (28609 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C082-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C082-0033?
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What is the minimum amount of C082-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C082-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C082-0033
  • 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 C082-0033 available by request