5481-0066 Screening compound: 3,4-dihydrospiro[1,3-benzoxazine-2,1'-cycloheptan]-4-one

5481-0066 Screening compound: 3,4-dihydrospiro[1,3-benzoxazine-2,1'-cycloheptan]-4-one
5481-0066 Screening compound: 3,4-dihydrospiro[1,3-benzoxazine-2,1'-cycloheptan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5481-0066
3,4-dihydrospiro[1,3-benzoxazine-2,1'-cycloheptan]-4-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

5481-0066

Molecular Formula

C14H17NO2 (C14 H17 NO2)

Compound Name

3,4-dihydrospiro[1,3-benzoxazine-2,1'-cycloheptan]-4-one

IUPAC name

34-dihydrospiro[13-benzoxazine-21'-cycloheptan]-4-one

SMILES

O=C1NC2(CCCCCC2)Oc2c1cccc2

InChI

InChI=1S/C14H17NO2/c16-13-11-7-3-4-8-12(11)17-14(15-13)9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16)

InChI Key

FHEGZMBTBNTEFE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00713704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

231.29

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.863

Distribution Coefficient, logD

2.863

Water Solubility, LogSw

-3.68

Polar Surface Area

32.996

Acid Dissociation Constant (pKa)

12.22

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

5481-0066 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Fragment Library (4274 compounds)

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

CORONAVIRUS Library (20774 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5481-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5481-0066?
Check Price and Availability of 5481-0066, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5481-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5481-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5481-0066
  • 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 5481-0066 available by request