2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C28H35N5O3 — CID 175657350

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 175657350) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]acetamide
• PubChem CID: 175657350
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• 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-(1H-imidazol-5-yl)ethyl]acetamide
• SMILES: O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCc1cnc[nH]1
• InChI: InChI=1S/C28H35N5O3/c34-27(31-13-11-25-17-29-21-32-25)16-23-9-10-26-24(15-23)19-33(18-22-7-3-1-4-8-22)20-28(35)30-12-5-2-6-14-36-26/h1,3-4,7-10,15,17,21H,2,5-6,11-14,16,18-20H2,(H,29,32)(H,30,35)(H,31,34)
• InChIKey: MLOOEJXSIBWOAV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]acetamide (CID 175657350) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]acetamide is O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCc1cnc[nH]1.

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-(1H-imidazol-5-yl)ethyl]acetamide?

The InChIKey is MLOOEJXSIBWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c34-27(31-13-11-25-17-29-21-32-25)16-23-9-10-26-24(15-23)19-33(18-22-7-3-1-4-8-22)20-28(35)30-12-5-2-6-14-36-26/h1,3-4,7-10,15,17,21H,2,5-6,11-14,16,18-20H2,(H,29,32)(H,30,35)(H,31,34).

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-(1H-imidazol-5-yl)ethyl]acetamide?

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 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-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 175657350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).