10-methoxy-8-(7-methoxy-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

C21H17NO8 — CID 57392109

IUPAC10-methoxy-8-(7-methoxy-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
SMILESCOc1cc(C2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc2c1OCO2
InChIInChI=1S/C21H17NO8/c1-24-12-3-9(4-13-18(12)29-7-27-13)15-16-10(22-11-6-26-21(23)17(11)15)5-14-19(20(16)25-2)30-8-28-14/h3-5,15,22H,6-8H2,1-2H3
InChIKeyDLKHGYCKOWOIKO-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.53
Rot. Bonds3

About 10-methoxy-8-(7-methoxy-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

10-methoxy-8-(7-methoxy-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 57392109) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is 10-methoxy-8-(7-methoxy-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 Name10-methoxy-8-(7-methoxy-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 CID57392109
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Name10-methoxy-8-(7-methoxy-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
SMILESCOc1cc(C2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc2c1OCO2
InChIInChI=1S/C21H17NO8/c1-24-12-3-9(4-13-18(12)29-7-27-13)15-16-10(22-11-6-26-21(23)17(11)15)5-14-19(20(16)25-2)30-8-28-14/h3-5,15,22H,6-8H2,1-2H3
InChIKeyDLKHGYCKOWOIKO-UHFFFAOYSA-N
XLogP2.53
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-methoxy-8-(7-methoxy-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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-8-(7-methoxy-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 10-methoxy-8-(7-methoxy-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 57392109) is 10-methoxy-8-(7-methoxy-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 10-methoxy-8-(7-methoxy-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 10-methoxy-8-(7-methoxy-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 COc1cc(C2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc2c1OCO2.
What is the InChIKey of 10-methoxy-8-(7-methoxy-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 DLKHGYCKOWOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO8/c1-24-12-3-9(4-13-18(12)29-7-27-13)15-16-10(22-11-6-26-21(23)17(11)15)5-14-19(20(16)25-2)30-8-28-14/h3-5,15,22H,6-8H2,1-2H3.
What are the key properties of 10-methoxy-8-(7-methoxy-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?
10-methoxy-8-(7-methoxy-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 411.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-8-(7-methoxy-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 57392109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).