2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide

C31H37N3O4 — CID 110067721

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide (PubChem CID 110067721) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide
• PubChem CID: 110067721
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide
• SMILES: O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCOc1ccccc1
• InChI: InChI=1S/C31H37N3O4/c35-30(33-17-19-37-28-12-6-2-7-13-28)21-26-14-15-29-27(20-26)23-34(22-25-10-4-1-5-11-25)24-31(36)32-16-8-3-9-18-38-29/h1-2,4-7,10-15,20H,3,8-9,16-19,21-24H2,(H,32,36)(H,33,35)
• InChIKey: PPCFFMYLEOZYPP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide?

The IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide (CID 110067721) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide.

What is the SMILES notation for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide?

The canonical SMILES for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide is O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCOc1ccccc1.

What is the InChIKey of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide?

The InChIKey is PPCFFMYLEOZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c35-30(33-17-19-37-28-12-6-2-7-13-28)21-26-14-15-29-27(20-26)23-34(22-25-10-4-1-5-11-25)24-31(36)32-16-8-3-9-18-38-29/h1-2,4-7,10-15,20H,3,8-9,16-19,21-24H2,(H,32,36)(H,33,35).

What are the key properties of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide?

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide has a molecular weight of 515.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 110067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).