13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C28H22N2O6 — CID 4910326

About 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 4910326) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 4910326
• Molecular Formula: C28H22N2O6
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.15
• IUPAC Name: 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1OC
• InChI: InChI=1S/C28H22N2O6/c1-4-34-20-12-10-17(14-21(20)33-3)24-23-25(31)19-11-9-16-7-5-6-8-18(16)26(19)35-27(23)28(32)30(24)22-13-15(2)36-29-22/h5-14,24H,4H2,1-3H3
• InChIKey: RWRRDSTZKOLCEM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 95.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 4910326) is 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1OC.

What is the InChIKey of 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is RWRRDSTZKOLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-4-34-20-12-10-17(14-21(20)33-3)24-23-25(31)19-11-9-16-7-5-6-8-18(16)26(19)35-27(23)28(32)30(24)22-13-15(2)36-29-22/h5-14,24H,4H2,1-3H3.

What are the key properties of 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 482.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 4910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).