4780-0079 Screening compound: 11-(3-fluorophenyl)-3-(4-methoxyphenyl)-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4780-0079 Screening compound: 11-(3-fluorophenyl)-3-(4-methoxyphenyl)-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4780-0079 Screening compound: 11-(3-fluorophenyl)-3-(4-methoxyphenyl)-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 4780-0079
11-(3-fluorophenyl)-3-(4-methoxyphenyl)-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

4780-0079

Molecular Formula

C31H25FN2O3S (C31 H25 FN2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3N(C3c4cc(F)ccc4)C(c4cccs4)=O)=C3C2=O)cc1

InChI

InChI=1S/C31H25FN2O3S/c1-37-23-13-11-19(12-14-23)21-17-25-29(27(35)18-21)30(20-6-4-7-22(32)16-20)34(31(36)28-10-5-15-38-28)26-9-3-2-8-24(26)33-25/h2-16,21,30,33H,17-18H2,1H3

InChI Key

GPJHBWFOIFMUSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03289149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.737

Distribution Coefficient, logD

6.693

Water Solubility, LogSw

-5.65

Polar Surface Area

47.455

Acid Dissociation Constant (pKa)

8.37

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.10

4780-0079 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4780-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4780-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0079
  • 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 4780-0079 available by request