3404-5397 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3404-5397 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3404-5397 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxy-5-nitrophenyl)-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 3404-5397
3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxy-5-nitrophenyl)-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

3404-5397

Molecular Formula

C29H29N3O7 (C29 H29 N3 O7)

Compound Name

3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(34-dimethoxyphenyl)-10-(3-ethoxy-4-hydroxy-5-nitrophenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc1cc(C2Nc(cccc3)c3NC(CC(C3)c(cc4)cc(OC)c4OC)=C2C3=O)cc([N+]([O-])=O)c1O

InChI

InChI=1S/C29H29N3O7/c1-4-39-26-15-18(12-22(29(26)34)32(35)36)28-27-21(30-19-7-5-6-8-20(19)31-28)11-17(13-23(27)33)16-9-10-24(37-2)25(14-16)38-3/h5-10,12,14-15,17,28,30-31,34H,4,11,13H2,1-3H3

InChI Key

WDINUCGUCYAZPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01988854

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.098

Distribution Coefficient, logD

4.510

Water Solubility, LogSw

-4.76

Polar Surface Area

107.507

Acid Dissociation Constant (pKa)

6.94

Base Dissociation Constant (pKb)

0.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

3404-5397 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3404-5397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3404-5397?
Check Price and Availability of 3404-5397, 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 3404-5397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3404-5397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3404-5397
  • 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 3404-5397 available by request