8-(2,3,4,5-tetramethoxyphenyl)-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 42648319

IUPAC8-(2,3,4,5-tetramethoxyphenyl)-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(cc32)OCO4)c(OC)c(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-25-16-6-11(19(26-2)21(28-4)20(16)27-3)17-10-5-14-15(31-9-30-14)7-12(10)23-13-8-29-22(24)18(13)17/h5-7,17,23H,8-9H2,1-4H3
InChIKeyBGKQQJIPNGIZAA-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.82
Rot. Bonds5

About 8-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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 42648319) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is 8-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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 CID42648319
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name8-(2,3,4,5-tetramethoxyphenyl)-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(cc32)OCO4)c(OC)c(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-25-16-6-11(19(26-2)21(28-4)20(16)27-3)17-10-5-14-15(31-9-30-14)7-12(10)23-13-8-29-22(24)18(13)17/h5-7,17,23H,8-9H2,1-4H3
InChIKeyBGKQQJIPNGIZAA-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 8-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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 42648319) is 8-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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(cc32)OCO4)c(OC)c(OC)c1OC.
What is the InChIKey of 8-(2,3,4,5-tetramethoxyphenyl)-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 BGKQQJIPNGIZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-25-16-6-11(19(26-2)21(28-4)20(16)27-3)17-10-5-14-15(31-9-30-14)7-12(10)23-13-8-29-22(24)18(13)17/h5-7,17,23H,8-9H2,1-4H3.
What are the key properties of 8-(2,3,4,5-tetramethoxyphenyl)-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-(2,3,4,5-tetramethoxyphenyl)-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 8-(2,3,4,5-tetramethoxyphenyl)-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 42648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).