V014-3816 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide

V014-3816 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide
V014-3816 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V014-3816
2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide

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

V014-3816

Molecular Formula

C31H35FN2O3 (C31 H35 FN2 O3)

Compound Name

2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide

IUPAC name

2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1234-tetrahydroisoquinolin-7-yl]oxy}-N-(4-methylphenyl)butanamide

SMILES

CCC(C(Nc1ccc(C)cc1)=O)Oc1cc(C(c2cccc(F)c2)N(CC2)C(CC(C)C)=O)c2cc1

InChI

InChI=1S/C31H35FN2O3/c1-5-28(31(36)33-25-12-9-21(4)10-13-25)37-26-14-11-22-15-16-34(29(35)17-20(2)3)30(27(22)19-26)23-7-6-8-24(32)18-23/h6-14,18-20,28,30H,5,15-17H2,1-4H3,(H,33,36)

InChI Key

HVUOOAUCZRRXQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19916497

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.075

Distribution Coefficient, logD

7.075

Water Solubility, LogSw

-5.65

Polar Surface Area

45.369

Acid Dissociation Constant (pKa)

12.10

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.50

V014-3816 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 V014-3816 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V014-3816?
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What is the minimum amount of V014-3816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V014-3816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V014-3816
  • 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 V014-3816 available by request