4550-6256 Screening compound: 1-{3-[2-(1-cyclohexenyl)ethyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}-1-ethanone

4550-6256 Screening compound: 1-{3-[2-(1-cyclohexenyl)ethyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}-1-ethanone
4550-6256 Screening compound: 1-{3-[2-(1-cyclohexenyl)ethyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4550-6256
1-{3-[2-(1-cyclohexenyl)ethyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}-1-ethanone

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

4550-6256

Molecular Formula

C25H27NO3 (C25 H27 NO3)

Compound Name

1-{3-[2-(1-cyclohexenyl)ethyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}-1-ethanone

IUPAC name

1-{9-[2-(cyclohex-1-en-1-yl)ethyl]-4-methyl-311-dioxa-9-azatetracyclo[11.4.0.0^{26}.0^{712}]heptadeca-1(13)2(6)47(12)1416-hexaen-5-yl}ethan-1-one

SMILES

CC(c1c(C)oc(c2ccccc22)c1c1c2OCN(CCC2=CCCCC2)C1)=O

InChI

InChI=1S/C25H27NO3/c1-16(27)22-17(2)29-25-20-11-7-6-10-19(20)24-21(23(22)25)14-26(15-28-24)13-12-18-8-4-3-5-9-18/h6-8,10-11H,3-5,9,12-15H2,1-2H3

InChI Key

KGCOTRKCMZTBSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.243

Distribution Coefficient, logD

4.834

Water Solubility, LogSw

-5.45

Polar Surface Area

34.413

Acid Dissociation Constant (pKa)

21.32

Base Dissociation Constant (pKb)

7.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4550-6256 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4550-6256 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4550-6256?
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What is the minimum amount of 4550-6256 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4550-6256
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4550-6256
  • 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 4550-6256 available by request