8013-2804 Screening compound: methyl 11-(3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

8013-2804 Screening compound: methyl 11-(3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate
8013-2804 Screening compound: methyl 11-(3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2804
methyl 11-(3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

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

8013-2804

Molecular Formula

C22H21FN2O3 (C22 H21 FN2 O3)

Compound Name

methyl 11-(3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

IUPAC name

methyl 10-(3-fluorophenyl)-14-methyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraene-13-carboxylate

SMILES

CC(CC1=C2C(c3cccc(F)c3)Nc(cccc3)c3N1)C(C(OC)=O)C2=O

InChI

InChI=1S/C22H21FN2O3/c1-12-10-17-19(21(26)18(12)22(27)28-2)20(13-6-5-7-14(23)11-13)25-16-9-4-3-8-15(16)24-17/h3-9,11-12,18,20,24-25H,10H2,1-2H3

InChI Key

OWSSRTRWFKPOJJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.757

Distribution Coefficient, logD

3.753

Water Solubility, LogSw

-4.01

Polar Surface Area

57.821

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.30

8013-2804 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8013-2804 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2804?
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What is the minimum amount of 8013-2804 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2804
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2804
  • 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 8013-2804 available by request