S868-0704 Screening compound: (2-benzoyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)(1-pyrrolidinyl)methanone

S868-0704 Screening compound: (2-benzoyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)(1-pyrrolidinyl)methanone
S868-0704 Screening compound: (2-benzoyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)(1-pyrrolidinyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0704
(2-benzoyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)(1-pyrrolidinyl)methanone

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

S868-0704

Molecular Formula

C20H23N3O2 (C20 H23 N3 O2)

Compound Name

(2-benzoyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)(1-pyrrolidinyl)methanone

IUPAC name

1-{2-benzoyl-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carbonyl}pyrrolidine

SMILES

O=C(c1ccc(C2)n1CCCN2C(c1ccccc1)=O)N1CCCC1

InChI

InChI=1S/C20H23N3O2/c24-19(16-7-2-1-3-8-16)22-13-6-14-23-17(15-22)9-10-18(23)20(25)21-11-4-5-12-21/h1-3,7-10H,4-6,11-15H2

InChI Key

WTNFZFJCKQQUGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.206

Distribution Coefficient, logD

2.206

Water Solubility, LogSw

-2.31

Polar Surface Area

34.720

Acid Dissociation Constant (pKa)

27.02

Base Dissociation Constant (pKb)

-1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S868-0704 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 S868-0704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0704?
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What is the minimum amount of S868-0704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0704
  • 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 S868-0704 available by request