3170-5228 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3170-5228 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3170-5228 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)-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 3170-5228
11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)-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

3170-5228

Molecular Formula

C29H29BrN2O5 (C29 H29 BrN2 O5)

Compound Name

11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-bromo-5-ethoxy-4-hydroxyphenyl)-14-(34-dimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc1cc(C2Nc(cccc3)c3NC(CC(C3)c(cc4)cc(OC)c4OC)=C2C3=O)cc(Br)c1O

InChI

InChI=1S/C29H29BrN2O5/c1-4-37-26-15-18(11-19(30)29(26)34)28-27-22(31-20-7-5-6-8-21(20)32-28)12-17(13-23(27)33)16-9-10-24(35-2)25(14-16)36-3/h5-11,14-15,17,28,31-32,34H,4,12-13H2,1-3H3

InChI Key

STGHRSSSERIWNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874751

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.519

Distribution Coefficient, logD

5.497

Water Solubility, LogSw

-5.28

Polar Surface Area

74.427

Acid Dissociation Constant (pKa)

8.68

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with 3170-5228 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3170-5228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3170-5228
  • 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 3170-5228 available by request