5531-8235 Screening compound: 11-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5531-8235 Screening compound: 11-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5531-8235 Screening compound: 11-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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 5531-8235
11-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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

5531-8235

Molecular Formula

C29H30N2O5 (C29 H30 N2 O5)

Compound Name

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

IUPAC name

10-(4-methoxyphenyl)-14-(345-trimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc1ccc(C2Nc(cccc3)c3NC(CC(C3)c(cc4OC)cc(OC)c4OC)=C2C3=O)cc1

InChI

InChI=1S/C29H30N2O5/c1-33-20-11-9-17(10-12-20)28-27-23(30-21-7-5-6-8-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3

InChI Key

PNNPWRDWIKFQGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.798

Distribution Coefficient, logD

4.782

Water Solubility, LogSw

-4.61

Polar Surface Area

66.998

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with 5531-8235 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5531-8235?
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What is the minimum amount of 5531-8235 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5531-8235
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5531-8235
  • 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 5531-8235 available by request