SB66-0989 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(6-methyl-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-0989 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(6-methyl-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-0989 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(6-methyl-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-0989
(5aR,8aR)-1-(3-fluorobenzyl)-7-[(6-methyl-2-pyridyl)carbonyl]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

SB66-0989

Molecular Formula

C22H24FN3O2 (C22 H24 FN3 O2)

Compound Name

(5aR,8aR)-1-(3-fluorobenzyl)-7-[(6-methyl-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

IUPAC name

(5aR8aR)-1-[(3-fluorophenyl)methyl]-7-(6-methylpyridine-2-carbonyl)-decahydropyrrolo[34-b]azepin-2-one

SMILES

Cc1cccc(C(N(C[C@H]2CCC3)C[C@@H]2N(Cc2cccc(F)c2)C3=O)=O)n1

InChI

InChI=1S/C22H24FN3O2/c1-15-5-2-9-19(24-15)22(28)25-13-17-7-4-10-21(27)26(20(17)14-25)12-16-6-3-8-18(23)11-16/h2-3,5-6,8-9,11,17,20H,4,7,10,12-14H2,1H3/t17-,20+/m1/s1

InChI Key

RLOZISJORFXUCL-XLIONFOSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.454

Distribution Coefficient, logD

2.454

Water Solubility, LogSw

-2.53

Polar Surface Area

41.607

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

2.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

SB66-0989 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with SB66-0989 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-0989?
Check Price and Availability of SB66-0989, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB66-0989 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-0989
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-0989
  • 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 SB66-0989 available by request