8018-0218 Screening compound: (5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide

8018-0218 Screening compound: (5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide
8018-0218 Screening compound: (5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0218
(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide

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

8018-0218

Molecular Formula

C20H21N3O3S (C20 H21 N3 O3 S)

Compound Name

(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide

IUPAC name

(1S9R)-N-(23-dihydro-14-benzodioxin-6-yl)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-diene-11-carbothioamide

SMILES

O=C1N(C[C@@H](C[C@H]2C3)CN3C(Nc(cc3)cc4c3OCCO4)=S)C2=CC=C1

InChI

InChI=1S/C20H21N3O3S/c24-19-3-1-2-16-14-8-13(11-23(16)19)10-22(12-14)20(27)21-15-4-5-17-18(9-15)26-7-6-25-17/h1-5,9,13-14H,6-8,10-12H2,(H,21,27)/t13-,14+/m1/s1

InChI Key

HGPBBNDHVWKVOU-KGLIPLIRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.367

Distribution Coefficient, logD

2.367

Water Solubility, LogSw

-3.06

Polar Surface Area

42.659

Acid Dissociation Constant (pKa)

13.67

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

8018-0218 in Drug Discovery

Included in Screening Libraries

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

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 8018-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0218?
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What is the minimum amount of 8018-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0218
  • 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 8018-0218 available by request