8016-1718 Screening compound: N~1a~-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxamide

8016-1718 Screening compound: N~1a~-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxamide
8016-1718 Screening compound: N~1a~-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1718
N~1a~-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxamide

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

8016-1718

Molecular Formula

C26H20ClNO4 (C26 H20 ClNO4)

Compound Name

N~1a~-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a(2H)-carboxamide

IUPAC name

N-benzyl-3-(4-chlorobenzoyl)-3-methyl-5-oxo-6-oxatricyclo[5.4.0.0^{24}]undeca-1(7)810-triene-4-carboxamide

SMILES

CC(C1c(cccc2)c2O2)(C1(C(NCc1ccccc1)=O)C2=O)C(c(cc1)ccc1Cl)=O

InChI

InChI=1S/C26H20ClNO4/c1-25(22(29)17-11-13-18(27)14-12-17)21-19-9-5-6-10-20(19)32-24(31)26(21,25)23(30)28-15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,28,30)

InChI Key

NKVOCSCXBJQULQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05854439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.137

Distribution Coefficient, logD

5.135

Water Solubility, LogSw

-5.75

Polar Surface Area

59.292

Acid Dissociation Constant (pKa)

9.85

Base Dissociation Constant (pKb)

-4.10

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

19.23

8016-1718 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1718?
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What is the minimum amount of 8016-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1718
  • 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 8016-1718 available by request