S978-0266 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-N-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S978-0266 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-N-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S978-0266 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-N-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0266
3-methyl-7-[(morpholin-4-yl)methyl]-N-propyl-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

S978-0266

Molecular Formula

C19H29N3O3 (C19 H29 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

CCCNC(N(C1)[C@@H](C)COc2c1cc(CN1CCOCC1)cc2)=O

InChI

InChI=1S/C19H29N3O3/c1-3-6-20-19(23)22-13-17-11-16(12-21-7-9-24-10-8-21)4-5-18(17)25-14-15(22)2/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H,20,23)/t15-/m0/s1

InChI Key

RKDUILYRXGFNBW-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.558

Distribution Coefficient, logD

2.496

Water Solubility, LogSw

-2.90

Polar Surface Area

46.511

Acid Dissociation Constant (pKa)

17.71

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.16

S978-0266 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 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 S978-0266 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S978-0266 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0266
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0266
  • 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 S978-0266 available by request