3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide

C28H39N3O3 — CID 110070377

About 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide (PubChem CID 110070377) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide
• PubChem CID: 110070377
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2
• InChI: InChI=1S/C28H39N3O3/c1-22(2)18-30-27(32)14-12-23-11-13-26-25(17-23)20-31(19-24-9-5-3-6-10-24)21-28(33)29-15-7-4-8-16-34-26/h3,5-6,9-11,13,17,22H,4,7-8,12,14-16,18-21H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: KFZDTMMRNSPABN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide (CID 110070377) is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2.

What is the InChIKey of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide?

The InChIKey is KFZDTMMRNSPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-22(2)18-30-27(32)14-12-23-11-13-26-25(17-23)20-31(19-24-9-5-3-6-10-24)21-28(33)29-15-7-4-8-16-34-26/h3,5-6,9-11,13,17,22H,4,7-8,12,14-16,18-21H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide?

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 465.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 110070377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).