5991-0751 Screening compound: 11-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0751 Screening compound: 11-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0751 Screening compound: 11-[4-(trifluoromethyl)phenyl]-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 5991-0751
11-[4-(trifluoromethyl)phenyl]-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

5991-0751

Molecular Formula

C29H27F3N2O4 (C29 H27 F3 N2 O4)

Compound Name

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

SMILES

COc1cc(C(C2)CC(Nc(cccc3)c3NC3c4ccc(C(F)(F)F)cc4)=C3C2=O)cc(OC)c1OC

InChI

InChI=1S/C29H27F3N2O4/c1-36-24-14-18(15-25(37-2)28(24)38-3)17-12-22-26(23(35)13-17)27(34-21-7-5-4-6-20(21)33-22)16-8-10-19(11-9-16)29(30,31)32/h4-11,14-15,17,27,33-34H,12-13H2,1-3H3

InChI Key

DPUDIVIYBCKIIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.688

Distribution Coefficient, logD

5.672

Water Solubility, LogSw

-5.57

Polar Surface Area

59.454

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with 5991-0751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0751?
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What is the minimum amount of 5991-0751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0751
  • 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 5991-0751 available by request