8016-9980 Screening compound: 1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3a,4,5,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,3'-indol]-2'(1'H)-one

8016-9980 Screening compound: 1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3a,4,5,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,3'-indol]-2'(1'H)-one
8016-9980 Screening compound: 1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3a,4,5,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,3'-indol]-2'(1'H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9980
1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3a,4,5,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,3'-indol]-2'(1'H)-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

8016-9980

Molecular Formula

C25H28FN3O3 (C25 H28 FN3 O3)

Compound Name

1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3a,4,5,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,3'-indol]-2'(1'H)-one

IUPAC name

1'-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1'2'3a45677a-octahydrospiro[13-benzodioxole-23'-indol]-2'-one

SMILES

O=C(C12OC(CCCC3)C3O1)N(CN(CC1)CCN1c(cc1)ccc1F)c1c2cccc1

InChI

InChI=1S/C25H28FN3O3/c26-18-9-11-19(12-10-18)28-15-13-27(14-16-28)17-29-21-6-2-1-5-20(21)25(24(29)30)31-22-7-3-4-8-23(22)32-25/h1-2,5-6,9-12,22-23H,3-4,7-8,13-17H2

InChI Key

FRDSMIIZESQQME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013320

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.537

Distribution Coefficient, logD

3.672

Water Solubility, LogSw

-4.43

Polar Surface Area

40.256

Acid Dissociation Constant (pKa)

23.91

Base Dissociation Constant (pKb)

8.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.00

References: we are preparing a list of scientific research reports with 8016-9980 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9980
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9980
  • 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 8016-9980 available by request