3045-0015 Screening compound: 11-[4-(diethylamino)phenyl]-3,3-dimethyl-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3045-0015 Screening compound: 11-[4-(diethylamino)phenyl]-3,3-dimethyl-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3045-0015 Screening compound: 11-[4-(diethylamino)phenyl]-3,3-dimethyl-10-(2-phenylacetyl)-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 3045-0015
11-[4-(diethylamino)phenyl]-3,3-dimethyl-10-(2-phenylacetyl)-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

3045-0015

Molecular Formula

C33H37N3O2 (C33 H37 N3 O2)

Compound Name

11-[4-(diethylamino)phenyl]-3,3-dimethyl-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-[4-(diethylamino)phenyl]-1414-dimethyl-9-(2-phenylacetyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCN(CC)c1ccc(C2N(C(Cc3ccccc3)=O)c(cccc3)c3NC(CC(C)(C)C3)=C2C3=O)cc1

InChI

InChI=1S/C33H37N3O2/c1-5-35(6-2)25-18-16-24(17-19-25)32-31-27(21-33(3,4)22-29(31)37)34-26-14-10-11-15-28(26)36(32)30(38)20-23-12-8-7-9-13-23/h7-19,32,34H,5-6,20-22H2,1-4H3/t32-/m0/s1

InChI Key

JMJUELIXBYXLOR-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD01210526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.68

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.405

Distribution Coefficient, logD

5.974

Water Solubility, LogSw

-5.74

Polar Surface Area

41.373

Acid Dissociation Constant (pKa)

7.81

Base Dissociation Constant (pKb)

9.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3045-0015 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 3045-0015 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3045-0015?
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What is the minimum amount of 3045-0015 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3045-0015
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3045-0015
  • 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 3045-0015 available by request