3490-5461 Screening compound: 11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3490-5461 Screening compound: 11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3490-5461 Screening compound: 11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-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 3490-5461
11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-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

3490-5461

Molecular Formula

C27H24F2N2O3 (C27 H24 F2 N2 O3)

Compound Name

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

IUPAC name

10-(34-difluorophenyl)-14-(34-dimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2NC2c(cc3)cc(F)c3F)=C2C1=O)c1)c1OC

InChI

InChI=1S/C27H24F2N2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-18(28)19(29)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3

InChI Key

BNVMNDMPSBCPFO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01994635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.326

Distribution Coefficient, logD

5.309

Water Solubility, LogSw

-5.37

Polar Surface Area

51.737

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

3490-5461 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 3490-5461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5461?
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What is the minimum amount of 3490-5461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5461
  • 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 3490-5461 available by request