SB16-0396 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-methoxyphenyl)-1-ethanone

SB16-0396 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-methoxyphenyl)-1-ethanone
SB16-0396 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-methoxyphenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-0396
1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-methoxyphenyl)-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

SB16-0396

Molecular Formula

C23H29N3O3 (C23 H29 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(CC(N(CC2)C[C@@H]3[C@H]2N(Cc2cnccc2)CCOC3)=O)c1

InChI

InChI=1S/C23H29N3O3/c1-28-21-6-2-4-18(12-21)13-23(27)26-9-7-22-20(16-26)17-29-11-10-25(22)15-19-5-3-8-24-14-19/h2-6,8,12,14,20,22H,7,9-11,13,15-17H2,1H3/t20-,22+/m0/s1

InChI Key

KGJVWXSHZOYGDP-RBBKRZOGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.763

Distribution Coefficient, logD

1.224

Water Solubility, LogSw

-1.42

Polar Surface Area

45.008

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.83

SB16-0396 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 SB16-0396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-0396?
Check Price and Availability of SB16-0396, 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 SB16-0396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-0396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-0396
  • 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 SB16-0396 available by request