8018-1308 Screening compound: 11-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8018-1308 Screening compound: 11-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8018-1308 Screening compound: 11-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-3,3-dimethyl-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 8018-1308
11-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-3,3-dimethyl-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

8018-1308

Molecular Formula

C30H31ClN2O3 (C30 H31 ClN2 O3)

Compound Name

11-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc(cc(C1Nc(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)cc1)c1OCc(cccc1)c1Cl

InChI

InChI=1S/C30H31ClN2O3/c1-4-35-27-15-19(13-14-26(27)36-18-20-9-5-6-10-21(20)31)29-28-24(16-30(2,3)17-25(28)34)32-22-11-7-8-12-23(22)33-29/h5-15,29,32-33H,4,16-18H2,1-3H3/t29-/m0/s1

InChI Key

PGDRTHVVQXCMLD-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD07022794

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.04

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.003

Distribution Coefficient, logD

5.992

Water Solubility, LogSw

-6.19

Polar Surface Area

51.273

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

10.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

8018-1308 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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 8018-1308 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8018-1308 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1308
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1308
  • 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 8018-1308 available by request