K784-9845 Screening compound: 2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

K784-9845 Screening compound: 2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
K784-9845 Screening compound: 2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-9845
2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-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

K784-9845

Molecular Formula

C24H26F3N3O3 (C24 H26 F3 N3 O3)

Compound Name

2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

2-ethyl-6-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-34-dihydro-2H-14-benzoxazin-3-one

SMILES

CCC1Oc(ccc(C)c2)c2N(CC(N(CC2)CCN2c2cccc(C(F)(F)F)c2)=O)C1=O

InChI

InChI=1S/C24H26F3N3O3/c1-3-20-23(32)30(19-13-16(2)7-8-21(19)33-20)15-22(31)29-11-9-28(10-12-29)18-6-4-5-17(14-18)24(25,26)27/h4-8,13-14,20H,3,9-12,15H2,1-2H3/t20-/m1/s1

InChI Key

CGDIGTNHQXBZRK-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD15099446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.089

Distribution Coefficient, logD

4.089

Water Solubility, LogSw

-4.25

Polar Surface Area

42.919

Acid Dissociation Constant (pKa)

18.50

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

K784-9845 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with K784-9845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-9845?
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What is the minimum amount of K784-9845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-9845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-9845
  • 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 K784-9845 available by request