8004-3066 Screening compound: isobutyl N-{[4-(4-chlorophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}carbamate

8004-3066 Screening compound: isobutyl N-{[4-(4-chlorophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}carbamate
8004-3066 Screening compound: isobutyl N-{[4-(4-chlorophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3066
isobutyl N-{[4-(4-chlorophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}carbamate

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

8004-3066

Molecular Formula

C20H21ClN2O5 (C20 H21 ClN2 O5)

Compound Name

isobutyl N-{[4-(4-chlorophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}carbamate

IUPAC name

2-methylpropyl N-{[4-(4-chlorophenyl)-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-1-yl]methyl}carbamate

SMILES

CC(C)COC(NCC1(C(C2C(N3c(cc4)ccc4Cl)=O)C3=O)OC2C=C1)=O

InChI

InChI=1S/C20H21ClN2O5/c1-11(2)9-27-19(26)22-10-20-8-7-14(28-20)15-16(20)18(25)23(17(15)24)13-5-3-12(21)4-6-13/h3-8,11,14-16H,9-10H2,1-2H3,(H,22,26)

InChI Key

GNHMVTNVKQLOBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00745439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.85

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.570

Distribution Coefficient, logD

2.570

Water Solubility, LogSw

-3.40

Polar Surface Area

70.137

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

8004-3066 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Kinases Annotated Library (2415 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 8004-3066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3066?
Check Price and Availability of 8004-3066, 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 8004-3066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3066
  • 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 8004-3066 available by request