6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde|6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetrae...

General Information

Structure

Molecular Formula

C₁₇H₁₇NO₃

Molecular Mass

283.32178

Exact Mass

283.12084341

Charge

InChI

InChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3

InChIKey

ZBZZGJPDANZGGV-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1

Isomeric Smiles

c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.5838304

LogD (pH = 7.4)

2.588282

Log P

2.5883393

Molar Refractivity

81.2293

Polarizability

30.032217

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 name

6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

Synonyms

8-Methyl-10-oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde9-methyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

160974448

MDL Number

MFCD01076737

PubChem CID

701775

Registration numbers

Properties

Safety Information