3536-0197 Screening compound: 10-(cyclopropylcarbonyl)-11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3536-0197 Screening compound: 10-(cyclopropylcarbonyl)-11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3536-0197 Screening compound: 10-(cyclopropylcarbonyl)-11-(4-fluorophenyl)-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 3536-0197
10-(cyclopropylcarbonyl)-11-(4-fluorophenyl)-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

3536-0197

Molecular Formula

C25H25FN2O2 (C25 H25 FN2 O2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c(cc3)ccc3F)C(C3CC3)=O)=C2C1=O

InChI

InChI=1S/C25H25FN2O2/c1-25(2)13-19-22(21(29)14-25)23(15-9-11-17(26)12-10-15)28(24(30)16-7-8-16)20-6-4-3-5-18(20)27-19/h3-6,9-12,16,23,27H,7-8,13-14H2,1-2H3/t23-/m0/s1

InChI Key

INBARELUFGZXRM-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01957280

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.786

Distribution Coefficient, logD

4.556

Water Solubility, LogSw

-4.58

Polar Surface Area

39.688

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

3536-0197 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Hsp90-Targeted Library (11355 compounds)

Targeted Diversity Library (40567 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with 3536-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3536-0197?
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What is the minimum amount of 3536-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3536-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3536-0197
  • 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 3536-0197 available by request