3805-1418 Screening compound: 11-(4-nitrophenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3805-1418 Screening compound: 11-(4-nitrophenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3805-1418 Screening compound: 11-(4-nitrophenyl)-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 3805-1418
11-(4-nitrophenyl)-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

3805-1418

Molecular Formula

C22H21N3O4 (C22 H21 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

CCC(N(C1c(cc2)ccc2[N+]([O-])=O)c(cccc2)c2NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C22H21N3O4/c1-2-20(27)24-18-8-4-3-6-16(18)23-17-7-5-9-19(26)21(17)22(24)14-10-12-15(13-11-14)25(28)29/h3-4,6,8,10-13,22-23H,2,5,7,9H2,1H3/t22-/m0/s1

InChI Key

LDVVPKANOZBAKL-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14708735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.897

Distribution Coefficient, logD

3.789

Water Solubility, LogSw

-4.06

Polar Surface Area

72.290

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-1.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

3805-1418 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 3805-1418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3805-1418?
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What is the minimum amount of 3805-1418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3805-1418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3805-1418
  • 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 3805-1418 available by request