8016-6624 Screening compound: 1'-(4-methoxyphenyl)-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

8016-6624 Screening compound: 1'-(4-methoxyphenyl)-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
8016-6624 Screening compound: 1'-(4-methoxyphenyl)-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6624
1'-(4-methoxyphenyl)-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

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

8016-6624

Molecular Formula

C22H20N4O7 (C22 H20 N4 O7)

Compound Name

1'-(4-methoxyphenyl)-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

IUPAC name

5'-(4-methoxyphenyl)-8-nitro-244a6-tetrahydro-1H-spiro[[14]oxazino[43-a]quinoline-53'-[15]diazinane]-2'4'6'-trione

SMILES

COc(cc1)ccc1N(C(C(C1)(C(COCC2)N2c(cc2)c1cc2[N+]([O-])=O)C(N1)=O)=O)C1=O

InChI

InChI=1S/C22H20N4O7/c1-32-16-5-2-14(3-6-16)25-20(28)22(19(27)23-21(25)29)11-13-10-15(26(30)31)4-7-17(13)24-8-9-33-12-18(22)24/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,27,29)

InChI Key

LHWAVSIROMZLBD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.42

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.945

Distribution Coefficient, logD

1.800

Water Solubility, LogSw

-2.72

Polar Surface Area

105.094

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.82

8016-6624 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 8016-6624 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6624?
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What is the minimum amount of 8016-6624 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6624
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6624
  • 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 8016-6624 available by request