SB66-1031 Screening compound: (5aR,8aR)-7-[2-(1-azepanyl)acetyl]-1-(3-fluorobenzyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-1031 Screening compound: (5aR,8aR)-7-[2-(1-azepanyl)acetyl]-1-(3-fluorobenzyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-1031 Screening compound: (5aR,8aR)-7-[2-(1-azepanyl)acetyl]-1-(3-fluorobenzyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-1031
(5aR,8aR)-7-[2-(1-azepanyl)acetyl]-1-(3-fluorobenzyl)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

SB66-1031

Molecular Formula

C23H32FN3O2 (C23 H32 FN3 O2)

Compound Name

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

IUPAC name

(5aR8aR)-7-[2-(azepan-1-yl)acetyl]-1-[(3-fluorophenyl)methyl]-decahydropyrrolo[34-b]azepin-2-one

SMILES

O=C(CN1CCCCCC1)N(C[C@H]1CCC2)C[C@@H]1N(Cc1cccc(F)c1)C2=O

InChI

InChI=1S/C23H32FN3O2/c24-20-9-5-7-18(13-20)14-27-21-16-26(15-19(21)8-6-10-22(27)28)23(29)17-25-11-3-1-2-4-12-25/h5,7,9,13,19,21H,1-4,6,8,10-12,14-17H2/t19-,21+/m1/s1

InChI Key

HZBJDUFNXGQDHG-CTNGQTDRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.374

Distribution Coefficient, logD

0.567

Water Solubility, LogSw

-2.54

Polar Surface Area

36.992

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

9.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.22

SB66-1031 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 SB66-1031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-1031?
Check Price and Availability of SB66-1031, 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 SB66-1031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-1031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-1031
  • 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 SB66-1031 available by request