3805-1417 Screening compound: 10-acetyl-11-(4-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3805-1417 Screening compound: 10-acetyl-11-(4-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3805-1417 Screening compound: 10-acetyl-11-(4-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 3805-1417
10-acetyl-11-(4-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

3805-1417

Molecular Formula

C21H19N3O4 (C21 H19 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C21H19N3O4/c1-13(25)23-18-7-3-2-5-16(18)22-17-6-4-8-19(26)20(17)21(23)14-9-11-15(12-10-14)24(27)28/h2-3,5,7,9-12,21-22H,4,6,8H2,1H3/t21-/m0/s1

InChI Key

YTHIZUDWNLXOKX-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02918078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.340

Distribution Coefficient, logD

3.232

Water Solubility, LogSw

-3.81

Polar Surface Area

73.286

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

3805-1417 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3805-1417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3805-1417?
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What is the minimum amount of 3805-1417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3805-1417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3805-1417
  • 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 3805-1417 available by request