SB16-0418 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-cyclopentyl-1-ethanone

SB16-0418 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-cyclopentyl-1-ethanone
SB16-0418 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-cyclopentyl-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-0418
1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-cyclopentyl-1-ethanone

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

SB16-0418

Molecular Formula

C21H31N3O2 (C21 H31 N3 O2)

Compound Name

1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-cyclopentyl-1-ethanone

IUPAC name

1-[(5aS9aR)-1-[(pyridin-3-yl)methyl]-decahydropyrido[43-e][14]oxazepin-7-yl]-2-cyclopentylethan-1-one

SMILES

O=C(CC1CCCC1)N(CC1)C[C@@H]2[C@H]1N(Cc1cnccc1)CCOC2

InChI

InChI=1S/C21H31N3O2/c25-21(12-17-4-1-2-5-17)24-9-7-20-19(15-24)16-26-11-10-23(20)14-18-6-3-8-22-13-18/h3,6,8,13,17,19-20H,1-2,4-5,7,9-12,14-16H2/t19-,20+/m0/s1

InChI Key

WFFWTFVVEUOHTE-VQTJNVASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.5

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

1.730

Distribution Coefficient, logD

1.191

Water Solubility, LogSw

-1.30

Polar Surface Area

38.023

Acid Dissociation Constant (pKa)

24.23

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

71.43

SB16-0418 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 SB16-0418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-0418?
Check Price and Availability of SB16-0418, 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 SB16-0418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-0418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-0418
  • 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 SB16-0418 available by request