3096-0057 Screening compound: 11-(4-nitrophenyl)-3-phenyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3096-0057 Screening compound: 11-(4-nitrophenyl)-3-phenyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3096-0057 Screening compound: 11-(4-nitrophenyl)-3-phenyl-10-propionyl-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 3096-0057
11-(4-nitrophenyl)-3-phenyl-10-propionyl-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

3096-0057

Molecular Formula

C28H25N3O4 (C28 H25 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

CCC(N(C1c(cc2)ccc2[N+]([O-])=O)c(cccc2)c2NC(CC(C2)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C28H25N3O4/c1-2-26(33)30-24-11-7-6-10-22(24)29-23-16-20(18-8-4-3-5-9-18)17-25(32)27(23)28(30)19-12-14-21(15-13-19)31(34)35/h3-15,20,28-29H,2,16-17H2,1H3

InChI Key

XQBFHRZKMRMRTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02086159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.704

Distribution Coefficient, logD

5.384

Water Solubility, LogSw

-5.49

Polar Surface Area

72.019

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.40

3096-0057 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 3096-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3096-0057?
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What is the minimum amount of 3096-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3096-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3096-0057
  • 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 3096-0057 available by request