8012-5554 Screening compound: 13-{4-[(2-fluorobenzyl)oxy]phenyl}-7,13-dihydro-12H-benzo[f]indeno[1,2-b]quinolin-12-one

8012-5554 Screening compound: 13-{4-[(2-fluorobenzyl)oxy]phenyl}-7,13-dihydro-12H-benzo[f]indeno[1,2-b]quinolin-12-one
8012-5554 Screening compound: 13-{4-[(2-fluorobenzyl)oxy]phenyl}-7,13-dihydro-12H-benzo[f]indeno[1,2-b]quinolin-12-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5554
13-{4-[(2-fluorobenzyl)oxy]phenyl}-7,13-dihydro-12H-benzo[f]indeno[1,2-b]quinolin-12-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

8012-5554

Molecular Formula

C33H22FNO2 (C33 H22 FNO2)

Compound Name

13-{4-[(2-fluorobenzyl)oxy]phenyl}-7,13-dihydro-12H-benzo[f]indeno[1,2-b]quinolin-12-one

IUPAC name

12-{4-[(2-fluorophenyl)methoxy]phenyl}-2-azapentacyclo[11.8.0.0^{311}.0^{49}.0^{1419}]henicosa-1(13)3(11)4(9)5714(19)151720-nonaen-10-one

SMILES

O=C1c(cccc2)c2C2=C1C(c(cc1)ccc1OCc(cccc1)c1F)c(c1ccccc1cc1)c1N2

InChI

InChI=1S/C33H22FNO2/c34-27-12-6-2-8-22(27)19-37-23-16-13-21(14-17-23)29-30-24-9-3-1-7-20(24)15-18-28(30)35-32-25-10-4-5-11-26(25)33(36)31(29)32/h1-18,29,35H,19H2/t29-/m0/s1

InChI Key

QGUYZJWCMUQQLW-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD03036491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.54

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.427

Distribution Coefficient, logD

7.423

Water Solubility, LogSw

-7.24

Polar Surface Area

31.377

Acid Dissociation Constant (pKa)

9.47

Base Dissociation Constant (pKb)

-5.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.10

8012-5554 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-5554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5554?
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What is the minimum amount of 8012-5554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5554
  • 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 8012-5554 available by request