3046-8752 Screening compound: 10-[2-(4-fluorophenyl)acetyl]-3,3-dimethyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8752 Screening compound: 10-[2-(4-fluorophenyl)acetyl]-3,3-dimethyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8752 Screening compound: 10-[2-(4-fluorophenyl)acetyl]-3,3-dimethyl-11-(2-thienyl)-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 3046-8752
10-[2-(4-fluorophenyl)acetyl]-3,3-dimethyl-11-(2-thienyl)-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

3046-8752

Molecular Formula

C27H25FN2O2S (C27 H25 FN2 O2 S)

Compound Name

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

IUPAC name

9-[2-(4-fluorophenyl)acetyl]-1414-dimethyl-10-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3cccs3)C(Cc(cc3)ccc3F)=O)=C2C1=O

InChI

InChI=1S/C27H25FN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,26,29H,14-16H2,1-2H3/t26-/m0/s1

InChI Key

SOEJNSCNNDTEER-SANMLTNESA-N

MDL Number (MFCD)

MFCD01826874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.247

Distribution Coefficient, logD

5.030

Water Solubility, LogSw

-5.07

Polar Surface Area

39.656

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

3046-8752 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 3046-8752 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3046-8752 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8752
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8752
  • 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 3046-8752 available by request