8017-4084 Screening compound: 4-fluoro-N~1~-[2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl]benzamide

8017-4084 Screening compound: 4-fluoro-N~1~-[2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl]benzamide
8017-4084 Screening compound: 4-fluoro-N~1~-[2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4084
4-fluoro-N~1~-[2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl]benzamide

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

8017-4084

Molecular Formula

C24H21FN4O2 (C24 H21 FN4 O2)

Compound Name

4-fluoro-N~1~-[2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl]benzamide

IUPAC name

4-fluoro-N-[11-(4-methoxyphenyl)-1811-triazatricyclo[7.4.0.0^{27}]trideca-2(7)358-tetraen-5-yl]benzamide

SMILES

COc(cc1)ccc1N1Cc2nc(cc(cc3)NC(c(cc4)ccc4F)=O)c3n2CC1

InChI

InChI=1S/C24H21FN4O2/c1-31-20-9-7-19(8-10-20)28-12-13-29-22-11-6-18(14-21(22)27-23(29)15-28)26-24(30)16-2-4-17(25)5-3-16/h2-11,14H,12-13,15H2,1H3,(H,26,30)

InChI Key

XREROXYJVRQFAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.557

Distribution Coefficient, logD

4.556

Water Solubility, LogSw

-4.32

Polar Surface Area

45.269

Acid Dissociation Constant (pKa)

10.04

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.67

8017-4084 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 8017-4084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4084?
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What is the minimum amount of 8017-4084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4084
  • 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 8017-4084 available by request