S555-1311 Screening compound: N-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

S555-1311 Screening compound: N-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
S555-1311 Screening compound: N-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1311
N-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

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

S555-1311

Molecular Formula

C16H22N2O3 (C16 H22 N2 O3)

Compound Name

N-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

IUPAC name

N-[4-(cyclopropylmethyl)-2345-tetrahydro-14-benzoxazepin-7-yl]-2-methoxyacetamide

SMILES

COCC(Nc(cc1)cc2c1OCCN(CC1CC1)C2)=O

InChI

InChI=1S/C16H22N2O3/c1-20-11-16(19)17-14-4-5-15-13(8-14)10-18(6-7-21-15)9-12-2-3-12/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,17,19)

InChI Key

UTLIHRHNDKRJFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31990436

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.873

Distribution Coefficient, logD

-1.332

Water Solubility, LogSw

-2.66

Polar Surface Area

44.012

Acid Dissociation Constant (pKa)

12.28

Base Dissociation Constant (pKb)

10.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.25

S555-1311 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S555-1311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1311?
Check Price and Availability of S555-1311, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S555-1311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1311
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1311
  • 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 S555-1311 available by request