V011-3732 Screening compound: N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

V011-3732 Screening compound: N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
V011-3732 Screening compound: N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V011-3732
N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

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

V011-3732

Molecular Formula

C20H19ClFN3OS (C20 H19 ClFN3 OS)

Compound Name

N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

IUPAC name

N-(2-chloro-4-fluorophenyl)-7-methyl-4-oxo-1H2H3H4H6H7H11bH-pyrazino[21-a]isoquinoline-2-carbothioamide

SMILES

CC(CN(C1CN(C2)C(Nc(ccc(F)c3)c3Cl)=S)C2=O)c2c1cccc2

InChI

InChI=1S/C20H19ClFN3OS/c1-12-9-25-18(15-5-3-2-4-14(12)15)10-24(11-19(25)26)20(27)23-17-7-6-13(22)8-16(17)21/h2-8,12,18H,9-11H2,1H3,(H,23,27)

InChI Key

UOVJFRKIUQGJOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19966490

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.260

Distribution Coefficient, logD

4.260

Water Solubility, LogSw

-4.38

Polar Surface Area

26.480

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

V011-3732 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 V011-3732 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V011-3732?
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What is the minimum amount of V011-3732 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V011-3732
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V011-3732
  • 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 V011-3732 available by request