C307-0047 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide

C307-0047 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide
C307-0047 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C307-0047
N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide

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

C307-0047

Molecular Formula

C35H33FN2O5 (C35 H33 FN2 O5)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}benzamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-4-{[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzoxazin-2-ylidene]methyl}benzamide

SMILES

CCOc(ccc(CCNC(c1ccc(/C=C2\Oc(cccc3)c3N(Cc(cccc3)c3F)C2=O)cc1)=O)c1)c1OCC

InChI

InChI=1S/C35H33FN2O5/c1-3-41-31-18-15-25(21-32(31)42-4-2)19-20-37-34(39)26-16-13-24(14-17-26)22-33-35(40)38(23-27-9-5-6-10-28(27)36)29-11-7-8-12-30(29)43-33/h5-18,21-22H,3-4,19-20,23H2,1-2H3,(H,37,39)

InChI Key

AOXKDHPAUHNWHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14746897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

580.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.594

Distribution Coefficient, logD

5.594

Water Solubility, LogSw

-5.43

Polar Surface Area

61.708

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C307-0047 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 C307-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C307-0047?
Check Price and Availability of C307-0047, 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 C307-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C307-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C307-0047
  • 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 C307-0047 available by request