E216-0331 Screening compound: 1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide

E216-0331 Screening compound: 1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide
E216-0331 Screening compound: 1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-0331
1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide

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

E216-0331

Molecular Formula

C22H22ClF2N3O3 (C22 H22 ClF2 N3 O3)

Compound Name

1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide

IUPAC name

1-(6-chloro-2-methyl-34-dihydro-2H-14-benzoxazine-4-carbonyl)-N-(24-difluorophenyl)piperidine-4-carboxamide

SMILES

CC(C1)Oc(ccc(Cl)c2)c2N1C(N(CC1)CCC1C(Nc(ccc(F)c1)c1F)=O)=O

InChI

InChI=1S/C22H22ClF2N3O3/c1-13-12-28(19-10-15(23)2-5-20(19)31-13)22(30)27-8-6-14(7-9-27)21(29)26-18-4-3-16(24)11-17(18)25/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,26,29)/t13-/m1/s1

InChI Key

IJTWVKONAJRTCI-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD14847682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.88

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.117

Distribution Coefficient, logD

4.075

Water Solubility, LogSw

-4.42

Polar Surface Area

46.799

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

E216-0331 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E216-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-0331?
Check Price and Availability of E216-0331, 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 E216-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-0331
  • 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 E216-0331 available by request