5742-0721 Screening compound: 11-(3-fluorophenyl)-10-isobutyryl-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5742-0721 Screening compound: 11-(3-fluorophenyl)-10-isobutyryl-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5742-0721 Screening compound: 11-(3-fluorophenyl)-10-isobutyryl-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 5742-0721
11-(3-fluorophenyl)-10-isobutyryl-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

5742-0721

Molecular Formula

C30H29FN2O3 (C30 H29 FN2 O3)

Compound Name

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

IUPAC name

10-(3-fluorophenyl)-14-(4-methoxyphenyl)-9-(2-methylpropanoyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)C(N(C1c2cccc(F)c2)c(cccc2)c2NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)=O

InChI

InChI=1S/C30H29FN2O3/c1-18(2)30(35)33-26-10-5-4-9-24(26)32-25-16-21(19-11-13-23(36-3)14-12-19)17-27(34)28(25)29(33)20-7-6-8-22(31)15-20/h4-15,18,21,29,32H,16-17H2,1-3H3

InChI Key

LRDZHUMZLFWVCR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.233

Distribution Coefficient, logD

5.913

Water Solubility, LogSw

-5.50

Polar Surface Area

46.708

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

5742-0721 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5742-0721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0721?
Check Price and Availability of 5742-0721, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5742-0721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0721
  • 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 5742-0721 available by request