8004-3116 Screening compound: 2-{[(E)-1-(4-nitrophenyl)methylidene]amino}dibenzo[b,f][1,4]oxazepin-11(10H)-one

8004-3116 Screening compound: 2-{[(E)-1-(4-nitrophenyl)methylidene]amino}dibenzo[b,f][1,4]oxazepin-11(10H)-one
8004-3116 Screening compound: 2-{[(E)-1-(4-nitrophenyl)methylidene]amino}dibenzo[b,f][1,4]oxazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3116
2-{[(E)-1-(4-nitrophenyl)methylidene]amino}dibenzo[b,f][1,4]oxazepin-11(10H)-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

8004-3116

Molecular Formula

C20H13N3O4 (C20 H13 N3 O4)

Compound Name

2-{[(E)-1-(4-nitrophenyl)methylidene]amino}dibenzo[b,f][1,4]oxazepin-11(10H)-one

IUPAC name

13-[(E)-[(4-nitrophenyl)methylidene]amino]-2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-one

SMILES

[O-][N+](c1ccc(/C=N/c(cc2)cc3c2Oc(cccc2)c2NC3=O)cc1)=O

InChI

InChI=1S/C20H13N3O4/c24-20-16-11-14(21-12-13-5-8-15(9-6-13)23(25)26)7-10-18(16)27-19-4-2-1-3-17(19)22-20/h1-12H,(H,22,24)

InChI Key

UTJILLFNESOJAY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00295197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.855

Distribution Coefficient, logD

3.841

Water Solubility, LogSw

-4.20

Polar Surface Area

73.849

Acid Dissociation Constant (pKa)

8.89

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8004-3116 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8004-3116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3116?
Check Price and Availability of 8004-3116, 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 8004-3116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3116
  • 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 8004-3116 available by request