8013-7068 Screening compound: methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8013-7068 Screening compound: methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8013-7068 Screening compound: methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7068
methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

8013-7068

Molecular Formula

C25H24FNO4 (C25 H24 FNO4)

Compound Name

methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CC(C1)c(cccc2)c2OC)=C(C2c(cccc3)c3F)C1=O)=C2C(OC)=O

InChI

InChI=1S/C25H24FNO4/c1-14-22(25(29)31-3)23(17-9-4-6-10-18(17)26)24-19(27-14)12-15(13-20(24)28)16-8-5-7-11-21(16)30-2/h4-11,15,23,27H,12-13H2,1-3H3

InChI Key

IMICYJXCLONDQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03370976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.039

Distribution Coefficient, logD

0.722

Water Solubility, LogSw

-4.73

Polar Surface Area

52.454

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

8013-7068 in Drug Discovery

Included in Screening Libraries

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

BRD4 Targeted Library (4534 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8013-7068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7068?
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What is the minimum amount of 8013-7068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7068
  • 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 8013-7068 available by request