SC09-0152 Screening compound: [(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](5-pyrimidinyl)methanone

SC09-0152 Screening compound: [(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](5-pyrimidinyl)methanone
SC09-0152 Screening compound: [(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](5-pyrimidinyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC09-0152
[(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](5-pyrimidinyl)methanone

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

SC09-0152

Molecular Formula

C21H18FN3O2 (C21 H18 FN3 O2)

Compound Name

[(3S)-7-(3-fluorophenyl)-3-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](5-pyrimidinyl)methanone

IUPAC name

(3S)-7-(3-fluorophenyl)-3-methyl-4-(pyrimidine-5-carbonyl)-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc(cc1)c(C2)cc1-c1cccc(F)c1)N2C(c1cncnc1)=O

InChI

InChI=1S/C21H18FN3O2/c1-14-12-27-20-6-5-16(15-3-2-4-19(22)8-15)7-17(20)11-25(14)21(26)18-9-23-13-24-10-18/h2-10,13-14H,11-12H2,1H3/t14-/m1/s1

InChI Key

BMYFUBPLFXLFIN-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.354

Distribution Coefficient, logD

3.354

Water Solubility, LogSw

-3.30

Polar Surface Area

45.092

Acid Dissociation Constant (pKa)

24.84

Base Dissociation Constant (pKb)

0.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.05

SC09-0152 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC09-0152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC09-0152?
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What is the minimum amount of SC09-0152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC09-0152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC09-0152
  • 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 SC09-0152 available by request