2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide

C32H39N3O4 — CID 110067693

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide (PubChem CID 110067693) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 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-[(4-ethoxyphenyl)methyl]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-[(4-ethoxyphenyl)methyl]acetamide
• PubChem CID: 110067693
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide
• SMILES: CCOc1ccc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1
• InChI: InChI=1S/C32H39N3O4/c1-2-38-29-14-11-25(12-15-29)21-34-31(36)20-27-13-16-30-28(19-27)23-35(22-26-9-5-3-6-10-26)24-32(37)33-17-7-4-8-18-39-30/h3,5-6,9-16,19H,2,4,7-8,17-18,20-24H2,1H3,(H,33,37)(H,34,36)
• InChIKey: CTEVYIJDXPNNFM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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-[(4-ethoxyphenyl)methyl]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-[(4-ethoxyphenyl)methyl]acetamide (CID 110067693) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]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-[(4-ethoxyphenyl)methyl]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-[(4-ethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1.

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-[(4-ethoxyphenyl)methyl]acetamide?

The InChIKey is CTEVYIJDXPNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-2-38-29-14-11-25(12-15-29)21-34-31(36)20-27-13-16-30-28(19-27)23-35(22-26-9-5-3-6-10-26)24-32(37)33-17-7-4-8-18-39-30/h3,5-6,9-16,19H,2,4,7-8,17-18,20-24H2,1H3,(H,33,37)(H,34,36).

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-[(4-ethoxyphenyl)methyl]acetamide?

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide has a molecular weight of 529.68 g/mol, XLogP of 4.63, 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-[(4-ethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 110067693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).