3393-0056 Screening compound: 3-[4-(diethylamino)phenyl]-11-(2-furyl)-10-hexanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3393-0056 Screening compound: 3-[4-(diethylamino)phenyl]-11-(2-furyl)-10-hexanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3393-0056 Screening compound: 3-[4-(diethylamino)phenyl]-11-(2-furyl)-10-hexanoyl-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 3393-0056
3-[4-(diethylamino)phenyl]-11-(2-furyl)-10-hexanoyl-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

3393-0056

Molecular Formula

C33H39N3O3 (C33 H39 N3 O3)

Compound Name

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

IUPAC name

14-[4-(diethylamino)phenyl]-10-(furan-2-yl)-9-hexanoyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCCCCC(N(C1c2ccco2)c(cccc2)c2NC(CC(C2)c(cc3)ccc3N(CC)CC)=C1C2=O)=O

InChI

InChI=1S/C33H39N3O3/c1-4-7-8-15-31(38)36-28-13-10-9-12-26(28)34-27-21-24(23-16-18-25(19-17-23)35(5-2)6-3)22-29(37)32(27)33(36)30-14-11-20-39-30/h9-14,16-20,24,33-34H,4-8,15,21-22H2,1-3H3

InChI Key

HJXSFSNWYRJIMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01945484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.69

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.245

Distribution Coefficient, logD

6.793

Water Solubility, LogSw

-5.69

Polar Surface Area

49.952

Acid Dissociation Constant (pKa)

7.14

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.40

3393-0056 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3393-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3393-0056?
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What is the minimum amount of 3393-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3393-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3393-0056
  • 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 3393-0056 available by request