F118-0591 Screening compound: N,N-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

F118-0591 Screening compound: N,N-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
F118-0591 Screening compound: N,N-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F118-0591
N,N-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

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

F118-0591

Molecular Formula

C22H22F3N3O4 (C22 H22 F3 N3 O4)

Compound Name

N,N-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

IUPAC name

NN-diethyl-3-oxo-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-34-dihydro-2H-14-benzoxazine-6-carboxamide

SMILES

CCN(CC)C(c(cc1)cc(N2CC(Nc3cccc(C(F)(F)F)c3)=O)c1OCC2=O)=O

InChI

InChI=1S/C22H22F3N3O4/c1-3-27(4-2)21(31)14-8-9-18-17(10-14)28(20(30)13-32-18)12-19(29)26-16-7-5-6-15(11-16)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,26,29)

InChI Key

RZIXMSRGOKAMPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27102739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.777

Distribution Coefficient, logD

2.776

Water Solubility, LogSw

-3.35

Polar Surface Area

63.150

Acid Dissociation Constant (pKa)

10.10

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with F118-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F118-0591?
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What is the minimum amount of F118-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F118-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F118-0591
  • 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 F118-0591 available by request