V026-5046 Screening compound: (3aR,5R,7aS)-7-(allyloxy)-N~5~-ethyl-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide

V026-5046 Screening compound: (3aR,5R,7aS)-7-(allyloxy)-N~5~-ethyl-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide
V026-5046 Screening compound: (3aR,5R,7aS)-7-(allyloxy)-N~5~-ethyl-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V026-5046
(3aR,5R,7aS)-7-(allyloxy)-N~5~-ethyl-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-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

V026-5046

Molecular Formula

C22H30FNO5 (C22 H30 FNO5)

Compound Name

(3aR,5R,7aS)-7-(allyloxy)-N~5~-ethyl-5-[(4-fluorobenzyl)oxy]-2,2-dimethylhexahydro-1,3-benzodioxole-5-carboxamide

IUPAC name

(3aR5R7aS)-N-ethyl-5-[(4-fluorophenyl)methoxy]-22-dimethyl-7-(prop-2-en-1-yloxy)-hexahydro-2H-13-benzodioxole-5-carboxamide

SMILES

CCNC([C@](C[C@H]1OC(C)(C)O[C@@H]11)(CC1OCC=C)OCc(cc1)ccc1F)=O

InChI

InChI=1S/C22H30FNO5/c1-5-11-26-17-12-22(20(25)24-6-2,13-18-19(17)29-21(3,4)28-18)27-14-15-7-9-16(23)10-8-15/h5,7-10,17-19H,1,6,11-14H2,2-4H3,(H,24,25)/t17?,18-,19+,22+/m0/s1

InChI Key

UMNVQTILMBBFNR-ICQLBATASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.491

Distribution Coefficient, logD

3.491

Water Solubility, LogSw

-3.51

Polar Surface Area

52.904

Acid Dissociation Constant (pKa)

13.53

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

59.09

V026-5046 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 V026-5046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V026-5046?
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What is the minimum amount of V026-5046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V026-5046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V026-5046
  • 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 V026-5046 available by request