8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C19H13NO6 — CID 18549642

IUPAC8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESO=C1OCC2=C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2
InChIKeyFSXMKAZBIRAPIE-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.51
Rot. Bonds1

About 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 18549642) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID18549642
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESO=C1OCC2=C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2
InChIKeyFSXMKAZBIRAPIE-UHFFFAOYSA-N
XLogP2.51
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 18549642) is 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is O=C1OCC2=C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is FSXMKAZBIRAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 351.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 18549642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).