8012-4707 Screening compound: 10-propionyl-3-(2-thienyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8012-4707 Screening compound: 10-propionyl-3-(2-thienyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8012-4707 Screening compound: 10-propionyl-3-(2-thienyl)-11-[4-(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 8012-4707
10-propionyl-3-(2-thienyl)-11-[4-(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

8012-4707

Molecular Formula

C27H23F3N2O2S (C27 H23 F3 N2 O2 S)

Compound Name

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

IUPAC name

9-propanoyl-14-(thiophen-2-yl)-10-[4-(trifluoromethyl)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCC(N(C1c2ccc(C(F)(F)F)cc2)c(cccc2)c2NC(CC(C2)c3cccs3)=C1C2=O)=O

InChI

InChI=1S/C27H23F3N2O2S/c1-2-24(34)32-21-7-4-3-6-19(21)31-20-14-17(23-8-5-13-35-23)15-22(33)25(20)26(32)16-9-11-18(12-10-16)27(28,29)30/h3-13,17,26,31H,2,14-15H2,1H3

InChI Key

ALJFDROAVDRWKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.188

Distribution Coefficient, logD

5.933

Water Solubility, LogSw

-5.66

Polar Surface Area

39.656

Acid Dissociation Constant (pKa)

7.50

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.90

8012-4707 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 8012-4707 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4707?
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What is the minimum amount of 8012-4707 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4707
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4707
  • 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 8012-4707 available by request