S978-0267 Screening compound: N,N,3-trimethyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S978-0267 Screening compound: N,N,3-trimethyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S978-0267 Screening compound: N,N,3-trimethyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0267
N,N,3-trimethyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

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

S978-0267

Molecular Formula

C18H27N3O3 (C18 H27 N3 O3)

Compound Name

N,N,3-trimethyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

IUPAC name

(3S)-NN3-trimethyl-7-[(morpholin-4-yl)methyl]-2345-tetrahydro-14-benzoxazepine-4-carboxamide

SMILES

C[C@@H](COc1c(C2)cc(CN3CCOCC3)cc1)N2C(N(C)C)=O

InChI

InChI=1S/C18H27N3O3/c1-14-13-24-17-5-4-15(11-20-6-8-23-9-7-20)10-16(17)12-21(14)18(22)19(2)3/h4-5,10,14H,6-9,11-13H2,1-3H3/t14-/m0/s1

InChI Key

TYNJJLIQQVGLOT-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.754

Distribution Coefficient, logD

1.692

Water Solubility, LogSw

-2.27

Polar Surface Area

37.413

Acid Dissociation Constant (pKa)

27.23

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.11

S978-0267 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S978-0267 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S978-0267 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0267
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0267
  • 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 S978-0267 available by request