SB66-0968 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-(3-pyridylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-0968 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-(3-pyridylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-0968 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-(3-pyridylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-0968
(5aR,8aR)-1-(3-fluorobenzyl)-7-(3-pyridylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-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

SB66-0968

Molecular Formula

C20H22FN3O3S (C20 H22 FN3 O3 S)

Compound Name

(5aR,8aR)-1-(3-fluorobenzyl)-7-(3-pyridylsulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

IUPAC name

(5aR8aR)-1-[(3-fluorophenyl)methyl]-7-(pyridine-3-sulfonyl)-decahydropyrrolo[34-b]azepin-2-one

SMILES

O=C1N(Cc2cc(F)ccc2)[C@@H](CN(C2)S(c3cnccc3)(=O)=O)[C@@H]2CCC1

InChI

InChI=1S/C20H22FN3O3S/c21-17-6-1-4-15(10-17)12-24-19-14-23(13-16(19)5-2-8-20(24)25)28(26,27)18-7-3-9-22-11-18/h1,3-4,6-7,9-11,16,19H,2,5,8,12-14H2/t16-,19+/m0/s1

InChI Key

FZVPPXJNPDJYJZ-QFBILLFUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.845

Distribution Coefficient, logD

1.845

Water Solubility, LogSw

-1.97

Polar Surface Area

57.765

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with SB66-0968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-0968?
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What is the minimum amount of SB66-0968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-0968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-0968
  • 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 SB66-0968 available by request