D731-0697 Screening compound: 9'-bromo-2'-(2-furyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

D731-0697 Screening compound: 9'-bromo-2'-(2-furyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
D731-0697 Screening compound: 9'-bromo-2'-(2-furyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0697
9'-bromo-2'-(2-furyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

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

D731-0697

Molecular Formula

C19H20BrN3O2 (C19 H20 BrN3 O2)

Compound Name

9'-bromo-2'-(2-furyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

IUPAC name

12'-bromo-4'-(furan-2-yl)-1-methyl-8'-oxa-5'6'-diazaspiro[piperidine-47'-tricyclo[7.4.0.0^{26}]tridecane]-1'(9')4'10'12'-tetraene

SMILES

CN(CC1)CCC1(N(C1C2)N=C2c2ccco2)Oc(cc2)c1cc2Br

InChI

InChI=1S/C19H20BrN3O2/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-24-18)14-11-13(20)4-5-17(14)25-19/h2-5,10-11,16H,6-9,12H2,1H3/t16-/m0/s1

InChI Key

YQZPUSXTOASAFJ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02234276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.29

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.630

Distribution Coefficient, logD

2.093

Water Solubility, LogSw

-3.90

Polar Surface Area

32.907

Acid Dissociation Constant (pKa)

17.31

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

D731-0697 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

CNS Annotated Library (688 compounds)

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

CNS targets activity set (6557 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D731-0697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0697?
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What is the minimum amount of D731-0697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0697
  • 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 D731-0697 available by request