8013-1270 Screening compound: 3-(4-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8013-1270 Screening compound: 3-(4-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8013-1270 Screening compound: 3-(4-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-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 8013-1270
3-(4-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-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

8013-1270

Molecular Formula

C27H23F3N2O (C27 H23 F3 N2 O)

Compound Name

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

IUPAC name

14-(4-methylphenyl)-10-[2-(trifluoromethyl)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Cc1ccc(C(C2)CC(Nc(cccc3)c3NC3c4c(C(F)(F)F)cccc4)=C3C2=O)cc1

InChI

InChI=1S/C27H23F3N2O/c1-16-10-12-17(13-11-16)18-14-23-25(24(33)15-18)26(32-22-9-5-4-8-21(22)31-23)19-6-2-3-7-20(19)27(28,29)30/h2-13,18,26,31-32H,14-15H2,1H3

InChI Key

SWLSQKIALIIEJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03409169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.49

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.652

Distribution Coefficient, logD

6.636

Water Solubility, LogSw

-5.74

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

8013-1270 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 8013-1270 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1270?
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What is the minimum amount of 8013-1270 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1270
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1270
  • 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 8013-1270 available by request