benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H23FN2O4 — CID 171940046

About benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940046) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171940046
• Molecular Formula: C24H23FN2O4
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.16
• IUPAC Name: benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: N#Cc1ccc(CC(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)c(F)c1
• InChI: InChI=1S/C24H23FN2O4/c25-22-8-17(12-26)6-7-18(22)11-23(28)19-9-20-14-30-15-21(10-19)27(20)24(29)31-13-16-4-2-1-3-5-16/h1-8,19-21H,9-11,13-15H2
• InChIKey: HQBWXLMNWHMUQJ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940046) is benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1ccc(CC(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)c(F)c1.

What is the InChIKey of benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is HQBWXLMNWHMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c25-22-8-17(12-26)6-7-18(22)11-23(28)19-9-20-14-30-15-21(10-19)27(20)24(29)31-13-16-4-2-1-3-5-16/h1-8,19-21H,9-11,13-15H2.

What are the key properties of benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).