4682-0045 Screening compound: 4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]-N~1~-methylbenzamide

4682-0045 Screening compound: 4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]-N~1~-methylbenzamide
4682-0045 Screening compound: 4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]-N~1~-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4682-0045
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]-N~1~-methylbenzamide

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

4682-0045

Molecular Formula

C17H16N2O3 (C17 H16 N2 O3)

Compound Name

4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]-N~1~-methylbenzamide

IUPAC name

4-[(1R7S)-35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl]-N-methylbenzamide

SMILES

CNC(c(cc1)ccc1N(C(C1C2[C@H]3C=C[C@@H]1C3)=O)C2=O)=O

InChI

InChI=1S/C17H16N2O3/c1-18-15(20)9-4-6-12(7-5-9)19-16(21)13-10-2-3-11(8-10)14(13)17(19)22/h2-7,10-11,13-14H,8H2,1H3,(H,18,20)/t10-,11-,13?,14?/m0/s1

InChI Key

ZEFMHRBNDXITPG-BCVKRFQSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.522

Distribution Coefficient, logD

0.522

Water Solubility, LogSw

-1.85

Polar Surface Area

54.560

Acid Dissociation Constant (pKa)

13.63

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.30

4682-0045 in Drug Discovery

Included in Screening Libraries

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

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 4682-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4682-0045?
Check Price and Availability of 4682-0045, 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 4682-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4682-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4682-0045
  • 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 4682-0045 available by request