8012-4687 Screening compound: 11-(2-chlorophenyl)-3-(4-methoxyphenyl)-10-(3-methylbutanoyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8012-4687 Screening compound: 11-(2-chlorophenyl)-3-(4-methoxyphenyl)-10-(3-methylbutanoyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8012-4687 Screening compound: 11-(2-chlorophenyl)-3-(4-methoxyphenyl)-10-(3-methylbutanoyl)-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 8012-4687
11-(2-chlorophenyl)-3-(4-methoxyphenyl)-10-(3-methylbutanoyl)-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

8012-4687

Molecular Formula

C31H31ClN2O3 (C31 H31 ClN2 O3)

Compound Name

11-(2-chlorophenyl)-3-(4-methoxyphenyl)-10-(3-methylbutanoyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(2-chlorophenyl)-14-(4-methoxyphenyl)-9-(3-methylbutanoyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)CC(N(C1c(cccc2)c2Cl)c(cccc2)c2NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)=O

InChI

InChI=1S/C31H31ClN2O3/c1-19(2)16-29(36)34-27-11-7-6-10-25(27)33-26-17-21(20-12-14-22(37-3)15-13-20)18-28(35)30(26)31(34)23-8-4-5-9-24(23)32/h4-15,19,21,31,33H,16-18H2,1-3H3

InChI Key

VQMQBZHHGLPEHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.05

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.134

Distribution Coefficient, logD

6.892

Water Solubility, LogSw

-6.43

Polar Surface Area

46.181

Acid Dissociation Constant (pKa)

7.53

Base Dissociation Constant (pKb)

-2.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.00

8012-4687 in Drug Discovery

Included in Screening Libraries

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 8012-4687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4687?
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What is the minimum amount of 8012-4687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4687
  • 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 8012-4687 available by request