3046-8842 Screening compound: 10-benzoyl-11-[4-(benzyloxy)-3-methoxyphenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8842 Screening compound: 10-benzoyl-11-[4-(benzyloxy)-3-methoxyphenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8842 Screening compound: 10-benzoyl-11-[4-(benzyloxy)-3-methoxyphenyl]-3,3-dimethyl-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 3046-8842
10-benzoyl-11-[4-(benzyloxy)-3-methoxyphenyl]-3,3-dimethyl-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

3046-8842

Molecular Formula

C36H34N2O4 (C36 H34 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c(cc3)cc(OC)c3OCc3ccccc3)C(c3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C36H34N2O4/c1-36(2)21-28-33(30(39)22-36)34(26-18-19-31(32(20-26)41-3)42-23-24-12-6-4-7-13-24)38(29-17-11-10-16-27(29)37-28)35(40)25-14-8-5-9-15-25/h4-20,34,37H,21-23H2,1-3H3/t34-/m0/s1

InChI Key

ADYVTBUUPUCTGB-UMSFTDKQSA-N

MDL Number (MFCD)

MFCD01921833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.68

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

6.574

Distribution Coefficient, logD

6.546

Water Solubility, LogSw

-5.71

Polar Surface Area

54.109

Acid Dissociation Constant (pKa)

8.59

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

3046-8842 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3046-8842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8842?
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What is the minimum amount of 3046-8842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8842
  • 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 3046-8842 available by request