S530-0094 Screening compound: 4-acetyl-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-0094 Screening compound: 4-acetyl-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-0094 Screening compound: 4-acetyl-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0094
4-acetyl-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

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

S530-0094

Molecular Formula

C16H22N2O2 (C16 H22 N2 O2)

Compound Name

4-acetyl-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

1-{1'-methyl-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidin]-4-yl}ethan-1-one

SMILES

CC(N1Cc(cccc2)c2OC2(CCN(C)CC2)C1)=O

InChI

InChI=1S/C16H22N2O2/c1-13(19)18-11-14-5-3-4-6-15(14)20-16(12-18)7-9-17(2)10-8-16/h3-6H,7-12H2,1-2H3

InChI Key

GJGDHDPHJUINIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30462687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

274.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.410

Distribution Coefficient, logD

-0.872

Water Solubility, LogSw

-1.86

Polar Surface Area

26.844

Acid Dissociation Constant (pKa)

24.05

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.25

S530-0094 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Anti-infective Library (19449 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S530-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0094?
Check Price and Availability of S530-0094, 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 S530-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0094
  • 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 S530-0094 available by request