S513-0580 Screening compound: 1-benzyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

S513-0580 Screening compound: 1-benzyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one
S513-0580 Screening compound: 1-benzyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0580
1-benzyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-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

S513-0580

Molecular Formula

C23H26N2O2 (C23 H26 N2 O2)

Compound Name

1-benzyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

IUPAC name

1-benzyl-7-(1234-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

SMILES

O=C(C(CCCC1)N(Cc2ccccc2)C1=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C23H26N2O2/c26-22-13-7-6-12-21(25(22)16-18-8-2-1-3-9-18)23(27)24-15-14-19-10-4-5-11-20(19)17-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m0/s1

InChI Key

QFXFGKAQSRUUOB-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29008223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.310

Distribution Coefficient, logD

3.310

Water Solubility, LogSw

-3.31

Polar Surface Area

33.290

Acid Dissociation Constant (pKa)

20.62

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

S513-0580 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiparasite Library (23996 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S513-0580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0580?
Check Price and Availability of S513-0580, 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 S513-0580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0580
  • 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 S513-0580 available by request