F081-1289 Screening compound: 3-(4-fluorobenzyl)-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

F081-1289 Screening compound: 3-(4-fluorobenzyl)-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
F081-1289 Screening compound: 3-(4-fluorobenzyl)-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F081-1289
3-(4-fluorobenzyl)-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-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

F081-1289

Molecular Formula

C22H20FN3O2S (C22 H20 FN3 O2 S)

Compound Name

3-(4-fluorobenzyl)-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

IUPAC name

14-[(4-fluorophenyl)methyl]-5513-trimethyl-6-oxa-17-thia-21214-triazatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-13(8)911(16)12-pentaen-15-one

SMILES

CC(C)(C1)OCc(cc23)c1nc2sc1c3N=C(C)N(Cc(cc2)ccc2F)C1=O

InChI

InChI=1S/C22H20FN3O2S/c1-12-24-18-16-8-14-11-28-22(2,3)9-17(14)25-20(16)29-19(18)21(27)26(12)10-13-4-6-15(23)7-5-13/h4-8H,9-11H2,1-3H3

InChI Key

KOBJAEKONXLCDH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04154335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.408

Distribution Coefficient, logD

4.408

Water Solubility, LogSw

-4.45

Polar Surface Area

40.972

Acid Dissociation Constant (pKa)

20.60

Base Dissociation Constant (pKb)

3.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

F081-1289 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 F081-1289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F081-1289?
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What is the minimum amount of F081-1289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F081-1289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F081-1289
  • 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 F081-1289 available by request