6049-1781 Screening compound: 11-(3-hydroxyphenyl)-3,3-dimethyl-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

6049-1781 Screening compound: 11-(3-hydroxyphenyl)-3,3-dimethyl-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
6049-1781 Screening compound: 11-(3-hydroxyphenyl)-3,3-dimethyl-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1781
11-(3-hydroxyphenyl)-3,3-dimethyl-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-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

6049-1781

Molecular Formula

C23H21F3N2O3 (C23 H21 F3 N2 O3)

Compound Name

11-(3-hydroxyphenyl)-3,3-dimethyl-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-hydroxyphenyl)-1414-dimethyl-9-(222-trifluoroacetyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3cc(O)ccc3)C(C(F)(F)F)=O)=C2C1=O

InChI

InChI=1S/C23H21F3N2O3/c1-22(2)11-16-19(18(30)12-22)20(13-6-5-7-14(29)10-13)28(21(31)23(24,25)26)17-9-4-3-8-15(17)27-16/h3-10,20,27,29H,11-12H2,1-2H3/t20-/m0/s1

InChI Key

AGZTXHSFHYTNJZ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01922108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.348

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.20

Polar Surface Area

57.053

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

References: we are preparing a list of scientific research reports with 6049-1781 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.
Delivery options for 6049-1781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1781
  • 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 6049-1781 available by request