14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione

C28H30N2O5 — CID 74744688

About 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione

14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione (PubChem CID 74744688) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione.

Molecular Properties

• Compound Name: 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione
• PubChem CID: 74744688
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione
• SMILES: C=CCOc1cccc(C2C3=C(OC4C(CCC5CCCCC54)C3=O)C(=O)N2c2cc(C)on2)c1
• InChI: InChI=1S/C28H30N2O5/c1-3-13-33-19-9-6-8-18(15-19)24-23-25(31)21-12-11-17-7-4-5-10-20(17)26(21)34-27(23)28(32)30(24)22-14-16(2)35-29-22/h3,6,8-9,14-15,17,20-21,24,26H,1,4-5,7,10-13H2,2H3
• InChIKey: DSGPYYRQGYPPBQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione?

The IUPAC name of 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione (CID 74744688) is 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione.

What is the SMILES notation for 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione?

The canonical SMILES for 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione is C=CCOc1cccc(C2C3=C(OC4C(CCC5CCCCC54)C3=O)C(=O)N2c2cc(C)on2)c1.

What is the InChIKey of 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione?

The InChIKey is DSGPYYRQGYPPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-13-33-19-9-6-8-18(15-19)24-23-25(31)21-12-11-17-7-4-5-10-20(17)26(21)34-27(23)28(32)30(24)22-14-16(2)35-29-22/h3,6,8-9,14-15,17,20-21,24,26H,1,4-5,7,10-13H2,2H3.

What are the key properties of 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione?

14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione has a molecular weight of 474.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(5-methyl-1,2-oxazol-3-yl)-13-(3-prop-2-enoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadec-12(16)-ene-11,15-dione is sourced from PubChem (CID 74744688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).