3657-2730 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

3657-2730 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
3657-2730 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3657-2730
(5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

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

3657-2730

Molecular Formula

C22H13FN2O6 (C22 H13 FN2 O6)

Compound Name

(5E)-1-(2H-1,3-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-1-(2H-13-benzodioxol-5-yl)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-13-diazinane-246-trione

SMILES

O=C(/C(/C(N1c(cc2)cc3c2OCO3)=O)=C\c2ccc(-c(cc3)ccc3F)o2)NC1=O

InChI

InChI=1S/C22H13FN2O6/c23-13-3-1-12(2-4-13)17-8-6-15(31-17)10-16-20(26)24-22(28)25(21(16)27)14-5-7-18-19(9-14)30-11-29-18/h1-10H,11H2,(H,24,26,28)

InChI Key

RQZSXOKOFWKLHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.564

Distribution Coefficient, logD

3.381

Water Solubility, LogSw

-3.82

Polar Surface Area

78.076

Acid Dissociation Constant (pKa)

7.68

Base Dissociation Constant (pKb)

-5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

3657-2730 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 3657-2730 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3657-2730?
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What is the minimum amount of 3657-2730 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3657-2730
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3657-2730
  • 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 3657-2730 available by request