S629-1685 Screening compound: N~1~-cyclopropyl-3-{4-[(6-methoxy-3-pyridyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

S629-1685 Screening compound: N~1~-cyclopropyl-3-{4-[(6-methoxy-3-pyridyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide
S629-1685 Screening compound: N~1~-cyclopropyl-3-{4-[(6-methoxy-3-pyridyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-1685
N~1~-cyclopropyl-3-{4-[(6-methoxy-3-pyridyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

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

S629-1685

Molecular Formula

C22H25N3O4 (C22 H25 N3 O4)

Compound Name

N~1~-cyclopropyl-3-{4-[(6-methoxy-3-pyridyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

IUPAC name

N-cyclopropyl-3-[4-(6-methoxypyridine-3-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]propanamide

SMILES

COc(cc1)ncc1C(N1Cc(cc(CCC(NC2CC2)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C22H25N3O4/c1-28-21-9-4-16(13-23-21)22(27)25-10-11-29-19-7-2-15(12-17(19)14-25)3-8-20(26)24-18-5-6-18/h2,4,7,9,12-13,18H,3,5-6,8,10-11,14H2,1H3,(H,24,26)

InChI Key

GAEQMDRIXULCIN-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.212

Distribution Coefficient, logD

2.212

Water Solubility, LogSw

-2.77

Polar Surface Area

65.669

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.91

S629-1685 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S629-1685 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-1685?
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What is the minimum amount of S629-1685 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-1685
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-1685
  • 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 S629-1685 available by request