3170-5261 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3170-5261 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3170-5261 Screening compound: 3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethyl)phenyl]-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 3170-5261
3-(3,4-dimethoxyphenyl)-11-[4-(trifluoromethyl)phenyl]-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

3170-5261

Molecular Formula

C28H25F3N2O3 (C28 H25 F3 N2 O3)

Compound Name

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

IUPAC name

14-(34-dimethoxyphenyl)-10-[4-(trifluoromethyl)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2NC2c3ccc(C(F)(F)F)cc3)=C2C1=O)c1)c1OC

InChI

InChI=1S/C28H25F3N2O3/c1-35-24-12-9-17(15-25(24)36-2)18-13-22-26(23(34)14-18)27(33-21-6-4-3-5-20(21)32-22)16-7-10-19(11-8-16)28(29,30)31/h3-12,15,18,27,32-33H,13-14H2,1-2H3

InChI Key

GNKDWJAHLZCIRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874781

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.646

Distribution Coefficient, logD

5.630

Water Solubility, LogSw

-5.59

Polar Surface Area

51.737

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

3170-5261 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3170-5261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3170-5261?
Check Price and Availability of 3170-5261, 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 3170-5261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3170-5261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3170-5261
  • 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 3170-5261 available by request