2694-4316 Screening compound: 11-(4-methyl-3-nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

2694-4316 Screening compound: 11-(4-methyl-3-nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
2694-4316 Screening compound: 11-(4-methyl-3-nitrophenyl)-3-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 2694-4316
11-(4-methyl-3-nitrophenyl)-3-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

2694-4316

Molecular Formula

C26H23N3O3 (C26 H23 N3 O3)

Compound Name

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

IUPAC name

10-(4-methyl-3-nitrophenyl)-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Cc(ccc(C1Nc(cccc2)c2NC(CC(C2)c3ccccc3)=C1C2=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C26H23N3O3/c1-16-11-12-18(14-23(16)29(31)32)26-25-22(27-20-9-5-6-10-21(20)28-26)13-19(15-24(25)30)17-7-3-2-4-8-17/h2-12,14,19,26-28H,13,15H2,1H3

InChI Key

MBGAFOVYUZEWKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01655954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.781

Distribution Coefficient, logD

5.765

Water Solubility, LogSw

-5.49

Polar Surface Area

69.557

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

2694-4316 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 2694-4316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2694-4316?
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What is the minimum amount of 2694-4316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2694-4316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2694-4316
  • 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 2694-4316 available by request