SB16-1097 Screening compound: 3-{2-[(5aS,9aR)-7-methyloctahydropyrido[4,3-e][1,4]oxazepin-1(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

SB16-1097 Screening compound: 3-{2-[(5aS,9aR)-7-methyloctahydropyrido[4,3-e][1,4]oxazepin-1(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one
SB16-1097 Screening compound: 3-{2-[(5aS,9aR)-7-methyloctahydropyrido[4,3-e][1,4]oxazepin-1(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-1097
3-{2-[(5aS,9aR)-7-methyloctahydropyrido[4,3-e][1,4]oxazepin-1(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

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

SB16-1097

Molecular Formula

C18H23N3O4 (C18 H23 N3 O4)

Compound Name

3-{2-[(5aS,9aR)-7-methyloctahydropyrido[4,3-e][1,4]oxazepin-1(5H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

IUPAC name

3-{2-[(5aS9aR)-7-methyl-decahydropyrido[43-e][14]oxazepin-1-yl]-2-oxoethyl}-23-dihydro-13-benzoxazol-2-one

SMILES

CN(CC1)C[C@@H](COCC2)[C@H]1N2C(CN(c(cccc1)c1O1)C1=O)=O

InChI

InChI=1S/C18H23N3O4/c1-19-7-6-14-13(10-19)12-24-9-8-20(14)17(22)11-21-15-4-2-3-5-16(15)25-18(21)23/h2-5,13-14H,6-12H2,1H3/t13-,14-/m0/s1

InChI Key

ORWVRSZZWFSFTA-KBPBESRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.448

Distribution Coefficient, logD

-1.431

Water Solubility, LogSw

-1.50

Polar Surface Area

50.817

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

9.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

SB16-1097 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system

References: we are preparing a list of scientific research reports with SB16-1097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-1097?
Check Price and Availability of SB16-1097, 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 SB16-1097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-1097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-1097
  • 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 SB16-1097 available by request