4780-0114 Screening compound: 3-(4-chlorophenyl)-11-(4-fluorophenyl)-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4780-0114 Screening compound: 3-(4-chlorophenyl)-11-(4-fluorophenyl)-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4780-0114 Screening compound: 3-(4-chlorophenyl)-11-(4-fluorophenyl)-10-(2-thienylcarbonyl)-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 4780-0114
3-(4-chlorophenyl)-11-(4-fluorophenyl)-10-(2-thienylcarbonyl)-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

4780-0114

Molecular Formula

C30H22ClFN2O2S (C30 H22 ClFN2 O2 S)

Compound Name

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

IUPAC name

14-(4-chlorophenyl)-10-(4-fluorophenyl)-9-(thiophene-2-carbonyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

O=C(c1cccs1)N(C1c(cc2)ccc2F)c(cccc2)c2NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O

InChI

InChI=1S/C30H22ClFN2O2S/c31-21-11-7-18(8-12-21)20-16-24-28(26(35)17-20)29(19-9-13-22(32)14-10-19)34(30(36)27-6-3-15-37-27)25-5-2-1-4-23(25)33-24/h1-15,20,29,33H,16-17H2

InChI Key

XFRSXAFAHXIXAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03294159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.03

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.293

Distribution Coefficient, logD

7.249

Water Solubility, LogSw

-6.65

Polar Surface Area

39.911

Acid Dissociation Constant (pKa)

8.37

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

13.30

References: we are preparing a list of scientific research reports with 4780-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4780-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0114
  • 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 4780-0114 available by request