D011-0621 Screening compound: 4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one

D011-0621 Screening compound: 4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one
D011-0621 Screening compound: 4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D011-0621
4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-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

D011-0621

Molecular Formula

C29H30FN3O2 (C29 H30 FN3 O2)

Compound Name

4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one

IUPAC name

4-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-13-benzodiazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one

SMILES

CC(C)(C)c(cc1)ccc1OCCn1c(cccc2)c2nc1C(CC1=O)CN1c(cc1)ccc1F

InChI

InChI=1S/C29H30FN3O2/c1-29(2,3)21-8-14-24(15-9-21)35-17-16-32-26-7-5-4-6-25(26)31-28(32)20-18-27(34)33(19-20)23-12-10-22(30)11-13-23/h4-15,20H,16-19H2,1-3H3/t20-/m1/s1

InChI Key

WJEWPGMQRZTGQS-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD07440914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.789

Distribution Coefficient, logD

6.789

Water Solubility, LogSw

-5.74

Polar Surface Area

34.042

Acid Dissociation Constant (pKa)

11.48

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

D011-0621 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D011-0621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D011-0621?
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What is the minimum amount of D011-0621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D011-0621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D011-0621
  • 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 D011-0621 available by request