2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide

C30H31FN2O4 — CID 123153445

About 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide

2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide (PubChem CID 123153445) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide
• PubChem CID: 123153445
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide
• SMILES: CN1C2CCC1CC(NC(=O)C(=O)c1cc(F)c(OCc3ccccc3)c(OCc3ccccc3)c1)C2
• InChI: InChI=1S/C30H31FN2O4/c1-33-24-12-13-25(33)17-23(16-24)32-30(35)28(34)22-14-26(31)29(37-19-21-10-6-3-7-11-21)27(15-22)36-18-20-8-4-2-5-9-20/h2-11,14-15,23-25H,12-13,16-19H2,1H3,(H,32,35)
• InChIKey: BNKAZGBPBVFIHD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide?

The IUPAC name of 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide (CID 123153445) is 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide.

What is the SMILES notation for 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide?

The canonical SMILES for 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide is CN1C2CCC1CC(NC(=O)C(=O)c1cc(F)c(OCc3ccccc3)c(OCc3ccccc3)c1)C2.

What is the InChIKey of 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide?

The InChIKey is BNKAZGBPBVFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-33-24-12-13-25(33)17-23(16-24)32-30(35)28(34)22-14-26(31)29(37-19-21-10-6-3-7-11-21)27(15-22)36-18-20-8-4-2-5-9-20/h2-11,14-15,23-25H,12-13,16-19H2,1H3,(H,32,35).

What are the key properties of 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide?

2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide has a molecular weight of 502.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide is sourced from PubChem (CID 123153445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).