3490-5534 Screening compound: 11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3490-5534 Screening compound: 11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3490-5534 Screening compound: 11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-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 3490-5534
11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-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

3490-5534

Molecular Formula

C23H24ClFN2O (C23 H24 ClFN2 O)

Compound Name

11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(4-chloro-3-fluorophenyl)-561414-tetramethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cc(C)c(C)c2)c2NC2c(cc3)cc(F)c3Cl)=C2C1=O

InChI

InChI=1S/C23H24ClFN2O/c1-12-7-17-18(8-13(12)2)27-22(14-5-6-15(24)16(25)9-14)21-19(26-17)10-23(3,4)11-20(21)28/h5-9,22,26-27H,10-11H2,1-4H3/t22-/m0/s1

InChI Key

BWYYBGXRSZADPH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02104298

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.91

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.808

Distribution Coefficient, logD

5.799

Water Solubility, LogSw

-6.14

Polar Surface Area

36.748

Acid Dissociation Constant (pKa)

9.07

Base Dissociation Constant (pKb)

1.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

3490-5534 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3490-5534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5534?
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What is the minimum amount of 3490-5534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5534
  • 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 3490-5534 available by request