4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde|4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde|...

General Information

Structure

Molecular Formula

C₁₆H₁₅NO₃

Molecular Mass

269.2952

Exact Mass

269.10519335

Charge

InChI

InChI=1S/C16H15NO3/c18-9-12-8-11-7-10-3-1-5-17-6-2-4-13(14(10)17)15(11)20-16(12)19/h7-9H,1-6H2

InChIKey

ZRIWXONEOQIGDI-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4

Isomeric Smiles

c12c3c4c(cc2cc(c(=O)o1)C=O)CCCN4CCC3

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.283783

LogD (pH = 7.4)

2.2888794

Log P

2.2889447

Molar Refractivity

76.9473

Polarizability

28.195202

Polar Surface Area

46.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

IUPAC name

4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

Synonyms

10-Oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

MFCD00228049

PubChem CID

809813

PubChem SID

160974495

Registration numbers

Properties

Safety Information

Storage Warning