SB66-0985 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(3-fluoro-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-0985 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(3-fluoro-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-0985 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(3-fluoro-2-pyridyl)carbonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-0985
(5aR,8aR)-1-(3-fluorobenzyl)-7-[(3-fluoro-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

SB66-0985

Molecular Formula

C21H21F2N3O2 (C21 H21 F2 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(nccc1)c1F)N(C[C@H]1CCC2)C[C@@H]1N(Cc1cc(F)ccc1)C2=O

InChI

InChI=1S/C21H21F2N3O2/c22-16-6-1-4-14(10-16)11-26-18-13-25(12-15(18)5-2-8-19(26)27)21(28)20-17(23)7-3-9-24-20/h1,3-4,6-7,9-10,15,18H,2,5,8,11-13H2/t15-,18+/m0/s1

InChI Key

UORMKONBNHGTHK-MAUKXSAKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.41

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

2.031

Distribution Coefficient, logD

2.031

Water Solubility, LogSw

-2.24

Polar Surface Area

43.003

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

-0.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

SB66-0985 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 SB66-0985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-0985?
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What is the minimum amount of SB66-0985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-0985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-0985
  • 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 SB66-0985 available by request