3046-8827 Screening compound: 11-[5-(2-chloro-4-nitrophenyl)-2-furyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8827 Screening compound: 11-[5-(2-chloro-4-nitrophenyl)-2-furyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8827 Screening compound: 11-[5-(2-chloro-4-nitrophenyl)-2-furyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8827
11-[5-(2-chloro-4-nitrophenyl)-2-furyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

3046-8827

Molecular Formula

C25H22ClN3O4 (C25 H22 ClN3 O4)

Compound Name

11-[5-(2-chloro-4-nitrophenyl)-2-furyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c3ccc(-c(ccc([N+]([O-])=O)c4)c4Cl)o3)=C2C1=O

InChI

InChI=1S/C25H22ClN3O4/c1-25(2)12-19-23(20(30)13-25)24(28-18-6-4-3-5-17(18)27-19)22-10-9-21(33-22)15-8-7-14(29(31)32)11-16(15)26/h3-11,24,27-28H,12-13H2,1-2H3/t24-/m0/s1

InChI Key

BFFIHJNGSJKSED-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01920761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.761

Distribution Coefficient, logD

5.743

Water Solubility, LogSw

-6.00

Polar Surface Area

78.529

Acid Dissociation Constant (pKa)

8.78

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

3046-8827 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3046-8827 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8827?
Check Price and Availability of 3046-8827, 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 3046-8827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8827
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8827
  • 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 3046-8827 available by request