15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

C28H32N3O8P — CID 166457565

IUPAC15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCCOP(=O)(COc1ccc2c(c1)OC(C)(C)C1=CCn3c(=O)n(-c4ccc(C(C)=O)cc4)c(=O)n3C12)OCC
InChIInChI=1S/C28H32N3O8P/c1-6-37-40(35,38-7-2)17-36-21-12-13-22-24(16-21)39-28(4,5)23-14-15-29-26(33)30(27(34)31(29)25(22)23)20-10-8-19(9-11-20)18(3)32/h8-14,16,25H,6-7,15,17H2,1-5H3
InChIKeyYGVXIJNMSKXNBG-UHFFFAOYSA-N
MW569.55 g/mol
LogP4.31
Rot. Bonds9

About 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (PubChem CID 166457565) has the molecular formula C28H32N3O8P and a molecular weight of 569.55 g/mol. Its IUPAC name is 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.

Molecular Properties

Compound Name15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
PubChem CID166457565
Molecular FormulaC28H32N3O8P
Molecular Weight569.55 g/mol
Exact Mass569.19
IUPAC Name15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCCOP(=O)(COc1ccc2c(c1)OC(C)(C)C1=CCn3c(=O)n(-c4ccc(C(C)=O)cc4)c(=O)n3C12)OCC
InChIInChI=1S/C28H32N3O8P/c1-6-37-40(35,38-7-2)17-36-21-12-13-22-24(16-21)39-28(4,5)23-14-15-29-26(33)30(27(34)31(29)25(22)23)20-10-8-19(9-11-20)18(3)32/h8-14,16,25H,6-7,15,17H2,1-5H3
InChIKeyYGVXIJNMSKXNBG-UHFFFAOYSA-N
XLogP4.31
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The IUPAC name of 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (CID 166457565) is 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.
What is the SMILES notation for 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The canonical SMILES for 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is CCOP(=O)(COc1ccc2c(c1)OC(C)(C)C1=CCn3c(=O)n(-c4ccc(C(C)=O)cc4)c(=O)n3C12)OCC.
What is the InChIKey of 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The InChIKey is YGVXIJNMSKXNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N3O8P/c1-6-37-40(35,38-7-2)17-36-21-12-13-22-24(16-21)39-28(4,5)23-14-15-29-26(33)30(27(34)31(29)25(22)23)20-10-8-19(9-11-20)18(3)32/h8-14,16,25H,6-7,15,17H2,1-5H3.
What are the key properties of 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione has a molecular weight of 569.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is sourced from PubChem (CID 166457565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).