5742-0512 Screening compound: 11-[4-(dimethylamino)phenyl]-3,3-dimethyl-10-(3-oxo-1,3-dihydro-1-isobenzofuranyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5742-0512 Screening compound: 11-[4-(dimethylamino)phenyl]-3,3-dimethyl-10-(3-oxo-1,3-dihydro-1-isobenzofuranyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5742-0512 Screening compound: 11-[4-(dimethylamino)phenyl]-3,3-dimethyl-10-(3-oxo-1,3-dihydro-1-isobenzofuranyl)-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 5742-0512
11-[4-(dimethylamino)phenyl]-3,3-dimethyl-10-(3-oxo-1,3-dihydro-1-isobenzofuranyl)-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

5742-0512

Molecular Formula

C31H31N3O3 (C31 H31 N3 O3)

Compound Name

11-[4-(dimethylamino)phenyl]-3,3-dimethyl-10-(3-oxo-1,3-dihydro-1-isobenzofuranyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-[4-(dimethylamino)phenyl]-1414-dimethyl-9-(3-oxo-13-dihydro-2-benzofuran-1-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C(c2c3cccc2)OC3=O)C2c(cc3)ccc3N(C)C)=C2C1=O

InChI

InChI=1S/C31H31N3O3/c1-31(2)17-24-27(26(35)18-31)28(19-13-15-20(16-14-19)33(3)4)34(25-12-8-7-11-23(25)32-24)29-21-9-5-6-10-22(21)30(36)37-29/h5-16,28-29,32H,17-18H2,1-4H3

InChI Key

XAASOXOJJGCMOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.515

Distribution Coefficient, logD

5.474

Water Solubility, LogSw

-5.55

Polar Surface Area

50.136

Acid Dissociation Constant (pKa)

8.61

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.00

5742-0512 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5742-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0512?
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What is the minimum amount of 5742-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0512
  • 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 5742-0512 available by request