(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one

C21H21NO7 — CID 102205365

IUPAC(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one
SMILESCOc1cc(OC)c(N2c3cc4c(cc3C[C@H]3COC(=O)[C@H]32)OCO4)c(OC)c1
InChIInChI=1S/C21H21NO7/c1-24-13-6-17(25-2)20(18(7-13)26-3)22-14-8-16-15(28-10-29-16)5-11(14)4-12-9-27-21(23)19(12)22/h5-8,12,19H,4,9-10H2,1-3H3/t12-,19-/m0/s1
InChIKeyREAQDRWGEDPVTN-BUXKBTBVSA-N
MW399.40 g/mol
LogP2.68
Rot. Bonds4

About (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one

(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one (PubChem CID 102205365) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one.

Molecular Properties

Compound Name(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one
PubChem CID102205365
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one
SMILESCOc1cc(OC)c(N2c3cc4c(cc3C[C@H]3COC(=O)[C@H]32)OCO4)c(OC)c1
InChIInChI=1S/C21H21NO7/c1-24-13-6-17(25-2)20(18(7-13)26-3)22-14-8-16-15(28-10-29-16)5-11(14)4-12-9-27-21(23)19(12)22/h5-8,12,19H,4,9-10H2,1-3H3/t12-,19-/m0/s1
InChIKeyREAQDRWGEDPVTN-BUXKBTBVSA-N
XLogP2.68
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one?
The IUPAC name of (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one (CID 102205365) is (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one.
What is the SMILES notation for (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one?
The canonical SMILES for (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one is COc1cc(OC)c(N2c3cc4c(cc3C[C@H]3COC(=O)[C@H]32)OCO4)c(OC)c1.
What is the InChIKey of (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one?
The InChIKey is REAQDRWGEDPVTN-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H21NO7/c1-24-13-6-17(25-2)20(18(7-13)26-3)22-14-8-16-15(28-10-29-16)5-11(14)4-12-9-27-21(23)19(12)22/h5-8,12,19H,4,9-10H2,1-3H3/t12-,19-/m0/s1.
What are the key properties of (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one?
(3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one has a molecular weight of 399.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-2-(2,4,6-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-4-one is sourced from PubChem (CID 102205365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).