8016-2295 Screening compound: methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

8016-2295 Screening compound: methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
8016-2295 Screening compound: methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2295
methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

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

8016-2295

Molecular Formula

C17H14F3NO4 (C17 H14 F3 NO4)

Compound Name

methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate

IUPAC name

methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylate

SMILES

COC(C(C1C(N(C2)c3cccc(C(F)(F)F)c3)=O)C3OC12C=C3)=O

InChI

InChI=1S/C17H14F3NO4/c1-24-15(23)12-11-5-6-16(25-11)8-21(14(22)13(12)16)10-4-2-3-9(7-10)17(18,19)20/h2-7,11-13H,8H2,1H3

InChI Key

CTWTVHMQDVBVGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04188434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.612

Distribution Coefficient, logD

2.612

Water Solubility, LogSw

-2.94

Polar Surface Area

45.275

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

-5.55

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

41.18

8016-2295 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 8016-2295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2295?
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What is the minimum amount of 8016-2295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2295
  • 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 8016-2295 available by request