3805-1531 Screening compound: 7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3805-1531 Screening compound: 7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3805-1531 Screening compound: 7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-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 3805-1531
7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-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

3805-1531

Molecular Formula

C28H25N3O4 (C28 H25 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)CC(Nc(cc(cc2)C(c3ccccc3)=O)c2NC2c3cccc([N+]([O-])=O)c3)=C2C1=O

InChI

InChI=1S/C28H25N3O4/c1-28(2)15-23-25(24(32)16-28)26(18-9-6-10-20(13-18)31(34)35)30-21-12-11-19(14-22(21)29-23)27(33)17-7-4-3-5-8-17/h3-14,26,29-30H,15-16H2,1-2H3/t26-/m0/s1

InChI Key

MLCHTFAJBQCRSH-SANMLTNESA-N

MDL Number (MFCD)

MFCD01829867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.607

Distribution Coefficient, logD

5.558

Water Solubility, LogSw

-5.55

Polar Surface Area

83.597

Acid Dissociation Constant (pKa)

8.32

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

3805-1531 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 3805-1531 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3805-1531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3805-1531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3805-1531
  • 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 3805-1531 available by request