8013-8798 Screening compound: 3,3,7,8-tetramethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8013-8798 Screening compound: 3,3,7,8-tetramethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8013-8798 Screening compound: 3,3,7,8-tetramethyl-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 8013-8798
3,3,7,8-tetramethyl-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

8013-8798

Molecular Formula

C23H25N3O3 (C23 H25 N3 O3)

Compound Name

3,3,7,8-tetramethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

561414-tetramethyl-10-(3-nitrophenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cc(C)c(C)c2)c2NC2c3cccc([N+]([O-])=O)c3)=C2C1=O

InChI

InChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,22,24-25H,11-12H2,1-4H3/t22-/m0/s1

InChI Key

BXUVNJVUYJUPTC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03371082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.876

Distribution Coefficient, logD

4.867

Water Solubility, LogSw

-4.68

Polar Surface Area

70.130

Acid Dissociation Constant (pKa)

9.07

Base Dissociation Constant (pKb)

1.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

8013-8798 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 8013-8798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8798?
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What is the minimum amount of 8013-8798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8798
  • 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 8013-8798 available by request