8016-0232 Screening compound: 4-chlorobenzyl [4-(7-methoxy-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] ether

8016-0232 Screening compound: 4-chlorobenzyl [4-(7-methoxy-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] ether
8016-0232 Screening compound: 4-chlorobenzyl [4-(7-methoxy-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0232
4-chlorobenzyl [4-(7-methoxy-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] ether

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

8016-0232

Molecular Formula

C30H25ClN2O3 (C30 H25 ClN2 O3)

Compound Name

4-chlorobenzyl [4-(7-methoxy-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] ether

IUPAC name

7-{4-[(4-chlorophenyl)methoxy]phenyl}-10-methoxy-4-phenyl-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraene

SMILES

COc(cccc1C2C3)c1OC(c(cc1)ccc1OCc(cc1)ccc1Cl)N2N=C3c1ccccc1

InChI

InChI=1S/C30H25ClN2O3/c1-34-28-9-5-8-25-27-18-26(21-6-3-2-4-7-21)32-33(27)30(36-29(25)28)22-12-16-24(17-13-22)35-19-20-10-14-23(31)15-11-20/h2-17,27,30H,18-19H2,1H3

InChI Key

BWXAQUCAVYHIDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03009742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.99

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.044

Distribution Coefficient, logD

7.044

Water Solubility, LogSw

-6.75

Polar Surface Area

36.588

Acid Dissociation Constant (pKa)

17.24

Base Dissociation Constant (pKb)

2.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.67

8016-0232 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 8016-0232 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0232?
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What is the minimum amount of 8016-0232 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0232
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0232
  • 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 8016-0232 available by request