3047-4998 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3047-4998 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3047-4998 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)-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 3047-4998
11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)-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

3047-4998

Molecular Formula

C27H25BrN2O4 (C27 H25 BrN2 O4)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3NC3c(cc4OC)cc(Br)c4O)=C3C2=O)cc1

InChI

InChI=1S/C27H25BrN2O4/c1-33-18-9-7-15(8-10-18)16-12-22-25(23(31)13-16)26(30-21-6-4-3-5-20(21)29-22)17-11-19(28)27(32)24(14-17)34-2/h3-11,14,16,26,29-30,32H,12-13H2,1-2H3

InChI Key

QSGYSFROCRAIND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.299

Distribution Coefficient, logD

5.258

Water Solubility, LogSw

-5.21

Polar Surface Area

67.130

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 3047-4998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3047-4998?
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What is the minimum amount of 3047-4998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3047-4998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3047-4998
  • 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 3047-4998 available by request