V003-4176 Screening compound: N~1~-(4-chlorophenyl)-2-methyl-4-[7-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

V003-4176 Screening compound: N~1~-(4-chlorophenyl)-2-methyl-4-[7-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide
V003-4176 Screening compound: N~1~-(4-chlorophenyl)-2-methyl-4-[7-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-4176
N~1~-(4-chlorophenyl)-2-methyl-4-[7-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

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

V003-4176

Molecular Formula

C26H22ClF3N4O2 (C26 H22 ClF3 N4 O2)

Compound Name

N~1~-(4-chlorophenyl)-2-methyl-4-[7-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

N-(4-chlorophenyl)-2-methyl-4-[5-(trifluoromethyl)-2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)35791214-heptaen-10-yl]piperazine-1-carboxamide

SMILES

CC(CN(CC1)C2=Nc(ccc(C(F)(F)F)c3)c3Oc3c2cccc3)N1C(Nc(cc1)ccc1Cl)=O

InChI

InChI=1S/C26H22ClF3N4O2/c1-16-15-33(12-13-34(16)25(35)31-19-9-7-18(27)8-10-19)24-20-4-2-3-5-22(20)36-23-14-17(26(28,29)30)6-11-21(23)32-24/h2-11,14,16H,12-13,15H2,1H3,(H,31,35)/t16-/m0/s1

InChI Key

JLBIAUJCFUEULC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14283754

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

514.93

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.900

Distribution Coefficient, logD

5.385

Water Solubility, LogSw

-6.02

Polar Surface Area

42.757

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

7.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

References: we are preparing a list of scientific research reports with V003-4176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-4176?
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What is the minimum amount of V003-4176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-4176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-4176
  • 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 V003-4176 available by request