C849-0412 Screening compound: N-(2-methoxy-5-nitrophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

C849-0412 Screening compound: N-(2-methoxy-5-nitrophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
C849-0412 Screening compound: N-(2-methoxy-5-nitrophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C849-0412
N-(2-methoxy-5-nitrophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

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

C849-0412

Molecular Formula

C21H20N4O5 (C21 H20 N4 O5)

Compound Name

N-(2-methoxy-5-nitrophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

IUPAC name

N-(2-methoxy-5-nitrophenyl)-12-oxo-6H7H8H9H10H12H-azepino[21-b]quinazoline-3-carboxamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(c(cc1)cc(N=C2N3CCCCC2)c1C3=O)=O

InChI

InChI=1S/C21H20N4O5/c1-30-18-9-7-14(25(28)29)12-17(18)23-20(26)13-6-8-15-16(11-13)22-19-5-3-2-4-10-24(19)21(15)27/h6-9,11-12H,2-5,10H2,1H3,(H,23,26)

InChI Key

FNQZNBDZTAWMSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.572

Distribution Coefficient, logD

1.935

Water Solubility, LogSw

-3.24

Polar Surface Area

90.125

Acid Dissociation Constant (pKa)

6.88

Base Dissociation Constant (pKb)

1.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C849-0412 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 C849-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C849-0412?
Check Price and Availability of C849-0412, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C849-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C849-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C849-0412
  • 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 C849-0412 available by request