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

C31H37N3O4 — CID 110067685

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]acetamide (PubChem CID 110067685) 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-[(4-methoxyphenyl)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-methoxyphenyl)methyl]acetamide
• PubChem CID: 110067685
• 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-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1
• InChI: InChI=1S/C31H37N3O4/c1-37-28-13-10-24(11-14-28)20-33-30(35)19-26-12-15-29-27(18-26)22-34(21-25-8-4-2-5-9-25)23-31(36)32-16-6-3-7-17-38-29/h2,4-5,8-15,18H,3,6-7,16-17,19-23H2,1H3,(H,32,36)(H,33,35)
• InChIKey: WBQBUCWLZHFQBE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.24
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-methoxyphenyl)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-methoxyphenyl)methyl]acetamide (CID 110067685) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]acetamide is COc1ccc(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-methoxyphenyl)methyl]acetamide?

The InChIKey is WBQBUCWLZHFQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-37-28-13-10-24(11-14-28)20-33-30(35)19-26-12-15-29-27(18-26)22-34(21-25-8-4-2-5-9-25)23-31(36)32-16-6-3-7-17-38-29/h2,4-5,8-15,18H,3,6-7,16-17,19-23H2,1H3,(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-[(4-methoxyphenyl)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-methoxyphenyl)methyl]acetamide has a molecular weight of 515.65 g/mol, XLogP of 4.24, 7 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-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 110067685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).