R053-0017 Screening compound: 11-(4-fluoro-3-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

R053-0017 Screening compound: 11-(4-fluoro-3-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
R053-0017 Screening compound: 11-(4-fluoro-3-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound R053-0017
11-(4-fluoro-3-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-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

R053-0017

Molecular Formula

C18H16FN3O4 (C18 H16 FN3 O4)

Compound Name

11-(4-fluoro-3-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

IUPAC name

11-(4-fluoro-3-nitrobenzoyl)-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one

SMILES

[O-][N+](c(cc(cc1)C(N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)c1F)=O

InChI

InChI=1S/C18H16FN3O4/c19-14-5-4-12(7-16(14)22(25)26)18(24)20-8-11-6-13(10-20)15-2-1-3-17(23)21(15)9-11/h1-5,7,11,13H,6,8-10H2

InChI Key

RDVGYIPEHKLKLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02089371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.161

Distribution Coefficient, logD

2.161

Water Solubility, LogSw

-2.72

Polar Surface Area

65.666

Acid Dissociation Constant (pKa)

25.11

Base Dissociation Constant (pKb)

-1.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

R053-0017 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with R053-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R053-0017?
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What is the minimum amount of R053-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R053-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R053-0017
  • 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 R053-0017 available by request