S530-1051 Screening compound: 2-ethoxy-1-[1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S530-1051
2-ethoxy-1-[1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]ethan-1-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
S530-1051
Molecular Formula
C20H30N2O3 (C20 H30 N2 O3)
Compound Name
2-ethoxy-1-[1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl]ethan-1-one
IUPAC name
2-ethoxy-1-[1'-(propan-2-yl)-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidin]-4-yl]ethan-1-one
SMILES
CCOCC(N1Cc(cccc2)c2OC(CC2)(CCN2C(C)C)C1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
346.47
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
2.401
Distribution Coefficient, logD
-0.395
Water Solubility, LogSw
-2.52
Polar Surface Area
34.295
Acid Dissociation Constant (pKa)
21.53
Base Dissociation Constant (pKb)
10.20
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
65.00
S530-1051 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
CNS BBB Library (22607 compounds)
CNS MPO Library (28609 compounds)
Protein-Protein Interaction Library (218420 compounds)
Regenerative Medicine Focused Library (23016 compounds)
Spiro Library (21655 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Ion Channels Focused Library (26372 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Nervous system
- Nervous system
- Musculoskeletal
- Digestive system
- Hemic and lymphatic
- Cardiovascular
- Skin
- wounds
- Nervous system
- Cardiovascular
- Kinases
- Ion Channels
- PPI modulators
- PPI modulators
- Cyclic compounds
- Cyclic compounds
References: we are preparing a list of scientific research reports with S530-1051 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)