3046-8802 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8802 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8802 Screening compound: 11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-10-propionyl-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 3046-8802
11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-10-propionyl-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

3046-8802

Molecular Formula

C28H34N2O4 (C28 H34 N2 O4)

Compound Name

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

IUPAC name

10-(3-methoxy-4-propoxyphenyl)-1414-dimethyl-9-propanoyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCCOc(ccc(C1N(C(CC)=O)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)c1)c1OC

InChI

InChI=1S/C28H34N2O4/c1-6-14-34-23-13-12-18(15-24(23)33-5)27-26-20(16-28(3,4)17-22(26)31)29-19-10-8-9-11-21(19)30(27)25(32)7-2/h8-13,15,27,29H,6-7,14,16-17H2,1-5H3/t27-/m0/s1

InChI Key

YPLKHICLZYONRQ-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01921824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.262

Distribution Coefficient, logD

5.032

Water Solubility, LogSw

-5.08

Polar Surface Area

54.044

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

3046-8802 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 3046-8802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8802?
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What is the minimum amount of 3046-8802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8802
  • 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 3046-8802 available by request