8017-6815 Screening compound: ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(2-pyridyl)-2,3,6,8-tetrahydropyrrolo[3,4-e][1,4]diazepin-7(1H)-yl]benzoate

8017-6815 Screening compound: ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(2-pyridyl)-2,3,6,8-tetrahydropyrrolo[3,4-e][1,4]diazepin-7(1H)-yl]benzoate
8017-6815 Screening compound: ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(2-pyridyl)-2,3,6,8-tetrahydropyrrolo[3,4-e][1,4]diazepin-7(1H)-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6815
ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(2-pyridyl)-2,3,6,8-tetrahydropyrrolo[3,4-e][1,4]diazepin-7(1H)-yl]benzoate

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

8017-6815

Molecular Formula

C27H23ClN4O3 (C27 H23 ClN4 O3)

Compound Name

ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(2-pyridyl)-2,3,6,8-tetrahydropyrrolo[3,4-e][1,4]diazepin-7(1H)-yl]benzoate

IUPAC name

ethyl 4-[5-(4-chlorophenyl)-8-oxo-6-(pyridin-2-yl)-1H2H3H6H7H8H-pyrrolo[34-e][14]diazepin-7-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C1=C2NCCN=C1c(cc1)ccc1Cl)c1ncccc1)C2=O)=O

InChI

InChI=1S/C27H23ClN4O3/c1-2-35-27(34)18-8-12-20(13-9-18)32-25(21-5-3-4-14-29-21)22-23(17-6-10-19(28)11-7-17)30-15-16-31-24(22)26(32)33/h3-14,25,31H,2,15-16H2,1H3/t25-/m1/s1

InChI Key

BEPWUOYQNCUCDR-RUZDIDTESA-N

MDL Number (MFCD)

MFCD06617368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.222

Distribution Coefficient, logD

4.222

Water Solubility, LogSw

-4.49

Polar Surface Area

65.286

Acid Dissociation Constant (pKa)

15.91

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.52

8017-6815 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 8017-6815 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6815?
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What is the minimum amount of 8017-6815 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6815
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6815
  • 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 8017-6815 available by request