2189-1365 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

2189-1365 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide
2189-1365 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2189-1365
4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

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

2189-1365

Molecular Formula

C21H22N2O4 (C21 H22 N2 O4)

Compound Name

4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

IUPAC name

4-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-3-yl}-N-[(oxolan-2-yl)methyl]butanamide

SMILES

O=C(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)NCC1OCCC1

InChI

InChI=1S/C21H22N2O4/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,5-6,8-9,15H,3-4,7,10-13H2,(H,22,24)/t15-/m1/s1

InChI Key

IERCOWBWJQSXNM-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01166067

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.245

Distribution Coefficient, logD

1.245

Water Solubility, LogSw

-2.47

Polar Surface Area

61.958

Acid Dissociation Constant (pKa)

14.20

Base Dissociation Constant (pKb)

0.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

2189-1365 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 2189-1365 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2189-1365?
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What is the minimum amount of 2189-1365 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2189-1365
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2189-1365
  • 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 2189-1365 available by request