C700-0990 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

C700-0990 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
C700-0990 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0990
6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-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

C700-0990

Molecular Formula

C26H31FN4O5S (C26 H31 FN4 O5 S)

Compound Name

6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

6-(azepane-1-sulfonyl)-4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)N(CC1)CCN1c(cccc1)c1F

InChI

InChI=1S/C26H31FN4O5S/c27-21-7-3-4-8-22(21)28-13-15-29(16-14-28)25(32)18-31-23-17-20(9-10-24(23)36-19-26(31)33)37(34,35)30-11-5-1-2-6-12-30/h3-4,7-10,17H,1-2,5-6,11-16,18-19H2

InChI Key

QBEYGQQZPSEGDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.813

Distribution Coefficient, logD

2.813

Water Solubility, LogSw

-3.47

Polar Surface Area

75.462

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

C700-0990 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C700-0990 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0990?
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What is the minimum amount of C700-0990 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0990
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0990
  • 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 C700-0990 available by request