3046-8820 Screening compound: 11-(3-butoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8820 Screening compound: 11-(3-butoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8820 Screening compound: 11-(3-butoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8820
11-(3-butoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

3046-8820

Molecular Formula

C25H30N2O2 (C25 H30 N2 O2)

Compound Name

11-(3-butoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-butoxyphenyl)-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCCCOc1cccc(C2Nc(cccc3)c3NC(CC(C)(C)C3)=C2C3=O)c1

InChI

InChI=1S/C25H30N2O2/c1-4-5-13-29-18-10-8-9-17(14-18)24-23-21(15-25(2,3)16-22(23)28)26-19-11-6-7-12-20(19)27-24/h6-12,14,24,26-27H,4-5,13,15-16H2,1-3H3/t24-/m0/s1

InChI Key

ZURYUISJMNACHP-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01921818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.53

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.650

Distribution Coefficient, logD

5.639

Water Solubility, LogSw

-5.35

Polar Surface Area

44.166

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

3046-8820 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Targeted Diversity Library (40567 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3046-8820 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8820?
Check Price and Availability of 3046-8820, 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 3046-8820 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8820
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8820
  • 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 3046-8820 available by request