10-methoxy-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C22H21NO8 — CID 57397412

IUPAC10-methoxy-8-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-25-13-5-10(6-14(26-2)19(13)27-3)16-17-11(23-12-8-29-22(24)18(12)16)7-15-20(21(17)28-4)31-9-30-15/h5-7,16,23H,8-9H2,1-4H3
InChIKeyBGAKXBILTKUDJB-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.82
Rot. Bonds5

About 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 57397412) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 CID57397412
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name10-methoxy-8-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-25-13-5-10(6-14(26-2)19(13)27-3)16-17-11(23-12-8-29-22(24)18(12)16)7-15-20(21(17)28-4)31-9-30-15/h5-7,16,23H,8-9H2,1-4H3
InChIKeyBGAKXBILTKUDJB-UHFFFAOYSA-N
XLogP2.82
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 57397412) is 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC.
What is the InChIKey of 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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 BGAKXBILTKUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-25-13-5-10(6-14(26-2)19(13)27-3)16-17-11(23-12-8-29-22(24)18(12)16)7-15-20(21(17)28-4)31-9-30-15/h5-7,16,23H,8-9H2,1-4H3.
What are the key properties of 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 427.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-8-(3,4,5-trimethoxyphenyl)-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 57397412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).