C080-0098 Screening compound: 2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one

C080-0098 Screening compound: 2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one
C080-0098 Screening compound: 2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0098
2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-1,2-dihydroisoquinolin-1-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

C080-0098

Molecular Formula

C30H30FN3O5 (C30 H30 FN3 O5)

Compound Name

2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-1,2-dihydroisoquinolin-1-one

IUPAC name

2-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-67-dimethoxy-12-dihydroisoquinolin-1-one

SMILES

CCOc(cc1)ccc1N(C=C(C(N(CC1)CCN1c(cc1)ccc1F)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C30H30FN3O5/c1-4-39-23-11-9-22(10-12-23)34-19-26(24-17-27(37-2)28(38-3)18-25(24)30(34)36)29(35)33-15-13-32(14-16-33)21-7-5-20(31)6-8-21/h5-12,17-19H,4,13-16H2,1-3H3

InChI Key

UARIJWITVFVUQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.141

Distribution Coefficient, logD

4.141

Water Solubility, LogSw

-4.16

Polar Surface Area

58.047

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

5.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

C080-0098 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 C080-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0098?
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What is the minimum amount of C080-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0098
  • 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 C080-0098 available by request