4780-0080 Screening compound: 11-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4780-0080 Screening compound: 11-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4780-0080 Screening compound: 11-(4-fluorophenyl)-3-(4-methoxyphenyl)-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 4780-0080
11-(4-fluorophenyl)-3-(4-methoxyphenyl)-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

4780-0080

Molecular Formula

C26H23FN2O2 (C26 H23 FN2 O2)

Compound Name

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

IUPAC name

10-(4-fluorophenyl)-14-(4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3NC3c(cc4)ccc4F)=C3C2=O)cc1

InChI

InChI=1S/C26H23FN2O2/c1-31-20-12-8-16(9-13-20)18-14-23-25(24(30)15-18)26(17-6-10-19(27)11-7-17)29-22-5-3-2-4-21(22)28-23/h2-13,18,26,28-29H,14-15H2,1H3

InChI Key

CILWCJWWYJOFTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01655308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.288

Distribution Coefficient, logD

5.272

Water Solubility, LogSw

-5.33

Polar Surface Area

44.020

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.90

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

4780-0080 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 4780-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0080?
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What is the minimum amount of 4780-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0080
  • 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 4780-0080 available by request