4038-0012 Screening compound: 11-(3-bromophenyl)-3-phenyl-10-(3,4,5-trimethoxybenzoyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4038-0012 Screening compound: 11-(3-bromophenyl)-3-phenyl-10-(3,4,5-trimethoxybenzoyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4038-0012 Screening compound: 11-(3-bromophenyl)-3-phenyl-10-(3,4,5-trimethoxybenzoyl)-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 4038-0012
11-(3-bromophenyl)-3-phenyl-10-(3,4,5-trimethoxybenzoyl)-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

4038-0012

Molecular Formula

C35H31BrN2O5 (C35 H31 BrN2 O5)

Compound Name

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

IUPAC name

10-(3-bromophenyl)-14-phenyl-9-(345-trimethoxybenzoyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

COc1cc(C(N(C2c3cccc(Br)c3)c(cccc3)c3NC(CC(C3)c4ccccc4)=C2C3=O)=O)cc(OC)c1OC

InChI

InChI=1S/C35H31BrN2O5/c1-41-30-19-24(20-31(42-2)34(30)43-3)35(40)38-28-15-8-7-14-26(28)37-27-17-23(21-10-5-4-6-11-21)18-29(39)32(27)33(38)22-12-9-13-25(36)16-22/h4-16,19-20,23,33,37H,17-18H2,1-3H3

InChI Key

GDWRRQJYZYAPDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

639.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.238

Distribution Coefficient, logD

7.196

Water Solubility, LogSw

-5.62

Polar Surface Area

61.871

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 4038-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4038-0012?
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What is the minimum amount of 4038-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4038-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4038-0012
  • 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 4038-0012 available by request