3966-4640 Screening compound: 3,3-dimethyl-11-(3-pyridyl)-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3966-4640 Screening compound: 3,3-dimethyl-11-(3-pyridyl)-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3966-4640 Screening compound: 3,3-dimethyl-11-(3-pyridyl)-10-(2,2,2-trifluoroacetyl)-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 3966-4640
3,3-dimethyl-11-(3-pyridyl)-10-(2,2,2-trifluoroacetyl)-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

3966-4640

Molecular Formula

C22H20F3N3O2 (C22 H20 F3 N3 O2)

Compound Name

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

IUPAC name

1414-dimethyl-10-(pyridin-3-yl)-9-(222-trifluoroacetyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3cnccc3)C(C(F)(F)F)=O)=C2C1=O

InChI

InChI=1S/C22H20F3N3O2/c1-21(2)10-15-18(17(29)11-21)19(13-6-5-9-26-12-13)28(20(30)22(23,24)25)16-8-4-3-7-14(16)27-15/h3-9,12,19,27H,10-11H2,1-2H3/t19-/m0/s1

InChI Key

WHVWCIDVGQWPQW-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02070261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.621

Distribution Coefficient, logD

3.436

Water Solubility, LogSw

-3.51

Polar Surface Area

48.954

Acid Dissociation Constant (pKa)

7.68

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

3966-4640 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3966-4640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4640?
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What is the minimum amount of 3966-4640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4640
  • 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 3966-4640 available by request