2694-4317 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

2694-4317 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
2694-4317 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-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 2694-4317
11-(3-methoxy-4-propoxyphenyl)-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

2694-4317

Molecular Formula

C29H30N2O3 (C29 H30 N2 O3)

Compound Name

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

IUPAC name

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

SMILES

CCCOc(ccc(C1Nc(cccc2)c2NC(CC(C2)c3ccccc3)=C1C2=O)c1)c1OC

InChI

InChI=1S/C29H30N2O3/c1-3-15-34-26-14-13-20(18-27(26)33-2)29-28-24(30-22-11-7-8-12-23(22)31-29)16-21(17-25(28)32)19-9-5-4-6-10-19/h4-14,18,21,29-31H,3,15-17H2,1-2H3

InChI Key

XGPYNBRLHXTBEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01655955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.065

Distribution Coefficient, logD

6.048

Water Solubility, LogSw

-5.52

Polar Surface Area

51.611

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

2694-4317 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 2694-4317 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2694-4317?
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What is the minimum amount of 2694-4317 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2694-4317
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2694-4317
  • 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 2694-4317 available by request