8012-4701 Screening compound: 11-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-3-(4-chlorophenyl)-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8012-4701 Screening compound: 11-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-3-(4-chlorophenyl)-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8012-4701 Screening compound: 11-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-3-(4-chlorophenyl)-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 8012-4701
11-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-3-(4-chlorophenyl)-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

8012-4701

Molecular Formula

C36H29Cl2F3N2O4 (C36 H29 Cl2 F3 N2 O4)

Compound Name

11-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-3-(4-chlorophenyl)-10-(2,2,2-trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(4-chlorophenyl)-10-{4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl}-9-(222-trifluoroacetyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCOc(cc(C1N(C(C(F)(F)F)=O)c(cccc2)c2NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O)cc1)c1OCc(cc1)ccc1Cl

InChI

InChI=1S/C36H29Cl2F3N2O4/c1-2-46-32-19-23(11-16-31(32)47-20-21-7-12-25(37)13-8-21)34-33-28(17-24(18-30(33)44)22-9-14-26(38)15-10-22)42-27-5-3-4-6-29(27)43(34)35(45)36(39,40)41/h3-16,19,24,34,42H,2,17-18,20H2,1H3

InChI Key

GJXYXYIKCCJUQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

681.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.520

Distribution Coefficient, logD

8.200

Water Solubility, LogSw

-6.50

Polar Surface Area

53.689

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-2.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 8012-4701 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 8012-4701
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4701
  • 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 8012-4701 available by request