8-(6,7-dimethoxy-1,3-benzodioxol-4-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 51138441

IUPAC8-(6,7-dimethoxy-1,3-benzodioxol-4-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(cc32)OCO4)c2c(c1OC)OCO2
InChIInChI=1S/C21H17NO8/c1-24-15-4-10(18-20(19(15)25-2)30-8-29-18)16-9-3-13-14(28-7-27-13)5-11(9)22-12-6-26-21(23)17(12)16/h3-5,16,22H,6-8H2,1-2H3
InChIKeyPISIDXWFTUBCKD-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.53
Rot. Bonds3

About 8-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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 51138441) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is 8-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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 CID51138441
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Name8-(6,7-dimethoxy-1,3-benzodioxol-4-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(cc32)OCO4)c2c(c1OC)OCO2
InChIInChI=1S/C21H17NO8/c1-24-15-4-10(18-20(19(15)25-2)30-8-29-18)16-9-3-13-14(28-7-27-13)5-11(9)22-12-6-26-21(23)17(12)16/h3-5,16,22H,6-8H2,1-2H3
InChIKeyPISIDXWFTUBCKD-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 8-(6,7-dimethoxy-1,3-benzodioxol-4-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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Related Compounds

8-(3-hydroxy-4,5-dimethoxyphenyl)-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 44593252
(8S)-8-(3-methoxyphenyl)-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 92846178
(8R)-8-phenyl-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 1482126
8-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,15-tetraen-6-one
CID 46949594
(8S)-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 92846250
(9R)-6,7-dimethoxy-9-phenyl-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 102133784
7-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 46949029
8-(2,5-dichlorophenyl)-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 44593213
(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
CID 95166973
(10R)-10-(2,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879512
8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 18549638
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553

Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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 51138441) is 8-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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(cc32)OCO4)c2c(c1OC)OCO2.
What is the InChIKey of 8-(6,7-dimethoxy-1,3-benzodioxol-4-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 PISIDXWFTUBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO8/c1-24-15-4-10(18-20(19(15)25-2)30-8-29-18)16-9-3-13-14(28-7-27-13)5-11(9)22-12-6-26-21(23)17(12)16/h3-5,16,22H,6-8H2,1-2H3.
What are the key properties of 8-(6,7-dimethoxy-1,3-benzodioxol-4-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-(6,7-dimethoxy-1,3-benzodioxol-4-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 8-(6,7-dimethoxy-1,3-benzodioxol-4-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 51138441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).