3966-4682 Screening compound: 3-(4-fluorophenyl)-11-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3966-4682 Screening compound: 3-(4-fluorophenyl)-11-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3966-4682 Screening compound: 3-(4-fluorophenyl)-11-(3-methoxyphenyl)-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 3966-4682
3-(4-fluorophenyl)-11-(3-methoxyphenyl)-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

3966-4682

Molecular Formula

C26H23FN2O2 (C26 H23 FN2 O2)

Compound Name

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

IUPAC name

14-(4-fluorophenyl)-10-(3-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

COc1cccc(C2Nc(cccc3)c3NC(CC(C3)c(cc4)ccc4F)=C2C3=O)c1

InChI

InChI=1S/C26H23FN2O2/c1-31-20-6-4-5-17(13-20)26-25-23(28-21-7-2-3-8-22(21)29-26)14-18(15-24(25)30)16-9-11-19(27)12-10-16/h2-13,18,26,28-29H,14-15H2,1H3

InChI Key

NEYVEJUKPTULDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02237165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.425

Distribution Coefficient, logD

5.409

Water Solubility, LogSw

-5.43

Polar Surface Area

44.020

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

8.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

3966-4682 in Drug Discovery

Included in Screening Libraries

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 3966-4682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4682?
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What is the minimum amount of 3966-4682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4682
  • 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 3966-4682 available by request