D477-0794 Screening compound: 11-(4-fluorophenyl)-6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-8,10(7H,9H)-dione

D477-0794 Screening compound: 11-(4-fluorophenyl)-6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-8,10(7H,9H)-dione
D477-0794 Screening compound: 11-(4-fluorophenyl)-6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-8,10(7H,9H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D477-0794
11-(4-fluorophenyl)-6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-8,10(7H,9H)-dione

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

D477-0794

Molecular Formula

C28H22FN3O4 (C28 H22 FN3 O4)

Compound Name

11-(4-fluorophenyl)-6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-8,10(7H,9H)-dione

IUPAC name

17-(4-fluorophenyl)-9-(2-hydroxy-4-methylphenyl)-1214-dimethyl-8-oxa-11214-triazatetracyclo[8.7.0.0^{27}.0^{1116}]heptadeca-2(7)351016-pentaene-1315-dione

SMILES

Cc1cc(O)c(C(c2c3N(C)C(N4C)=O)Oc(cccc5)c5-n2c(-c(cc2)ccc2F)c3C4=O)cc1

InChI

InChI=1S/C28H22FN3O4/c1-15-8-13-18(20(33)14-15)26-25-24-22(27(34)31(3)28(35)30(24)2)23(16-9-11-17(29)12-10-16)32(25)19-6-4-5-7-21(19)36-26/h4-14,26,33H,1-3H3/t26-/m0/s1

InChI Key

NJNCCAQBETXOHH-SANMLTNESA-N

MDL Number (MFCD)

MFCD14831380

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.573

Distribution Coefficient, logD

5.573

Water Solubility, LogSw

-5.24

Polar Surface Area

56.111

Acid Dissociation Constant (pKa)

10.94

Base Dissociation Constant (pKb)

-4.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

D477-0794 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with D477-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D477-0794?
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What is the minimum amount of D477-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D477-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D477-0794
  • 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 D477-0794 available by request