D302-0505 Screening compound: 1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D302-0505 Screening compound: 1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D302-0505 Screening compound: 1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D302-0505
1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-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

D302-0505

Molecular Formula

C22H22FN3O2S (C22 H22 FN3 O2 S)

Compound Name

1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(4-fluorophenyl)-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(C)Oc1ccc(C(c2c(N3)n(-c(cc4)ccc4F)nc2C)SCC3=O)cc1

InChI

InChI=1S/C22H22FN3O2S/c1-13(2)28-18-10-4-15(5-11-18)21-20-14(3)25-26(17-8-6-16(23)7-9-17)22(20)24-19(27)12-29-21/h4-11,13,21H,12H2,1-3H3,(H,24,27)/t21-/m1/s1

InChI Key

SLZRBVYKNLKDAT-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14817776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.296

Distribution Coefficient, logD

4.296

Water Solubility, LogSw

-4.18

Polar Surface Area

46.225

Acid Dissociation Constant (pKa)

11.23

Base Dissociation Constant (pKb)

-3.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with D302-0505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D302-0505?
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What is the minimum amount of D302-0505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D302-0505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D302-0505
  • 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 D302-0505 available by request