11-Piperazin-1-yldibenzo[b,f][1,4]oxazepine|10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene|10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pent...

General Information

Structure

Molecular Formula

C₁₇H₁₇N₃O

Molecular Mass

279.33638

Exact Mass

279.13716218

Charge

InChI

InChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

InChIKey

KVGUXITYUGRGRV-UHFFFAOYSA-N

Canonic Smiles

N1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2

Isomeric Smiles

C1(=Nc2c(Oc3c1cccc3)cccc2)N1CCNCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.5077092

LogD (pH = 7.4)

1.0381559

Log P

2.4735098

Molar Refractivity

85.0116

Polarizability

31.771914

Polar Surface Area

36.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

11-Piperazin-1-yldibenzo[b,f][1,4]oxazepine11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine

IUPAC Traditional name

10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

IUPAC name

10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

Names and Identifiers

Registration numbers

MDL Number

MFCD07636844

PubChem CID

7061874

PubChem SID

160998046

Registration numbers

Properties

Safety Information

Storage Warning