8013-2492 Screening compound: 11-cyano-2,3-dimethoxy-6-nitro-15,16-dihydro-4bH-dibenzo[2,3:6,7][1,4]oxazepino[5,4-a]isoquinolin-12-yl cyanide

8013-2492 Screening compound: 11-cyano-2,3-dimethoxy-6-nitro-15,16-dihydro-4bH-dibenzo[2,3:6,7][1,4]oxazepino[5,4-a]isoquinolin-12-yl cyanide
8013-2492 Screening compound: 11-cyano-2,3-dimethoxy-6-nitro-15,16-dihydro-4bH-dibenzo[2,3:6,7][1,4]oxazepino[5,4-a]isoquinolin-12-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2492
11-cyano-2,3-dimethoxy-6-nitro-15,16-dihydro-4bH-dibenzo[2,3:6,7][1,4]oxazepino[5,4-a]isoquinolin-12-yl cyanide

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

8013-2492

Molecular Formula

C25H18N4O5 (C25 H18 N4 O5)

Compound Name

11-cyano-2,3-dimethoxy-6-nitro-15,16-dihydro-4bH-dibenzo[2,3:6,7][1,4]oxazepino[5,4-a]isoquinolin-12-yl cyanide

IUPAC name

1819-dimethoxy-12-nitro-8-oxa-1-azapentacyclo[13.8.0.0^{27}.0^{914}.0^{1621}]tricosa-2(7)359(14)101216(21)1719-nonaene-45-dicarbonitrile

SMILES

COc1cc(CCN(C23)c(cc(c(C#N)c4)C#N)c4Oc(cc4)c2cc4[N+]([O-])=O)c3cc1OC

InChI

InChI=1S/C25H18N4O5/c1-32-23-8-14-5-6-28-20-7-15(12-26)16(13-27)9-22(20)34-21-4-3-17(29(30)31)10-19(21)25(28)18(14)11-24(23)33-2/h3-4,7-11,25H,5-6H2,1-2H3/t25-/m0/s1

InChI Key

IFPURMLQUCFUFL-VWLOTQADSA-N

MDL Number (MFCD)

MFCD03763965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.172

Distribution Coefficient, logD

4.172

Water Solubility, LogSw

-4.42

Polar Surface Area

92.141

Acid Dissociation Constant (pKa)

19.09

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8013-2492 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 8013-2492 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2492?
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What is the minimum amount of 8013-2492 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2492
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2492
  • 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 8013-2492 available by request