3028-4954 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3028-4954 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3028-4954 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-(4-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 3028-4954
11-(2-chloro-6-fluorophenyl)-3-(4-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

3028-4954

Molecular Formula

C26H22ClFN2O2 (C26 H22 ClFN2 O2)

Compound Name

11-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(2-chloro-6-fluorophenyl)-14-(4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3NC3c(c(F)ccc4)c4Cl)=C3C2=O)cc1

InChI

InChI=1S/C26H22ClFN2O2/c1-32-17-11-9-15(10-12-17)16-13-22-25(23(31)14-16)26(24-18(27)5-4-6-19(24)28)30-21-8-3-2-7-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3

InChI Key

XSNLCTYJONDVHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.92

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

5.735

Distribution Coefficient, logD

5.728

Water Solubility, LogSw

-6.16

Polar Surface Area

44.020

Acid Dissociation Constant (pKa)

9.14

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

3028-4954 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 3028-4954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3028-4954?
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What is the minimum amount of 3028-4954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3028-4954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3028-4954
  • 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 3028-4954 available by request