8014-2013 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8014-2013 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8014-2013 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-10-isobutyryl-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 8014-2013
3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-10-isobutyryl-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

8014-2013

Molecular Formula

C31H31FN2O4 (C31 H31 FN2 O4)

Compound Name

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

IUPAC name

14-(34-dimethoxyphenyl)-10-(4-fluorophenyl)-9-(2-methylpropanoyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)C(N(C1c(cc2)ccc2F)c(cccc2)c2NC(CC(C2)c(cc3)cc(OC)c3OC)=C1C2=O)=O

InChI

InChI=1S/C31H31FN2O4/c1-18(2)31(36)34-25-8-6-5-7-23(25)33-24-15-21(20-11-14-27(37-3)28(17-20)38-4)16-26(35)29(24)30(34)19-9-12-22(32)13-10-19/h5-14,17-18,21,30,33H,15-16H2,1-4H3

InChI Key

VWPJLJBEVRWZLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.690

Distribution Coefficient, logD

5.370

Water Solubility, LogSw

-5.43

Polar Surface Area

54.425

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.00

8014-2013 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8014-2013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-2013?
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What is the minimum amount of 8014-2013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-2013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-2013
  • 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 8014-2013 available by request