28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

C25H16N2O3 — CID 148731242

About 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (PubChem CID 148731242) has the molecular formula C25H16N2O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

Molecular Properties

• Compound Name: 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• PubChem CID: 148731242
• Molecular Formula: C25H16N2O3
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.12
• IUPAC Name: 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• SMILES: O=C1CC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1
• InChI: InChI=1S/C25H16N2O3/c28-16-11-17(29)23-21-13-6-2-4-8-15(13)27-19-10-9-18(30-19)26-14-7-3-1-5-12(14)20(22(16)23)24(26)25(21)27/h1-8,18-19H,9-11H2
• InChIKey: OAZSWHFDWSZGKC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 53.23 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The IUPAC name of 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (CID 148731242) is 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

What is the SMILES notation for 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The canonical SMILES for 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is O=C1CC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1.

What is the InChIKey of 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The InChIKey is OAZSWHFDWSZGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O3/c28-16-11-17(29)23-21-13-6-2-4-8-15(13)27-19-10-9-18(30-19)26-14-7-3-1-5-12(14)20(22(16)23)24(26)25(21)27/h1-8,18-19H,9-11H2.

What are the key properties of 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione has a molecular weight of 392.41 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 148731242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).