4618-0159 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

4618-0159 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
4618-0159 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4618-0159
6-(2H-1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-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

4618-0159

Molecular Formula

C19H14ClF3N2O5 (C19 H14 ClF3 N2 O5)

Compound Name

6-(2H-1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

IUPAC name

6-(2H-13-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-13-diazinan-2-one

SMILES

OC(C(C(c(cc1)cc2c1OCO2)N1)C(c(cc2)ccc2Cl)=O)(C(F)(F)F)NC1=O

InChI

InChI=1S/C19H14ClF3N2O5/c20-11-4-1-9(2-5-11)16(26)14-15(10-3-6-12-13(7-10)30-8-29-12)24-17(27)25-18(14,28)19(21,22)23/h1-7,14-15,28H,8H2,(H2,24,25,27)

InChI Key

PGCKAJIVIJLFNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03417248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.78

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.376

Distribution Coefficient, logD

3.376

Water Solubility, LogSw

-3.93

Polar Surface Area

83.738

Acid Dissociation Constant (pKa)

10.61

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

26.30

4618-0159 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 4618-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4618-0159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4618-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4618-0159
  • 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 4618-0159 available by request