N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide

C25H25FN4O — CID 134959549

About N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide (PubChem CID 134959549) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
• PubChem CID: 134959549
• Molecular Formula: C25H25FN4O
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.20
• IUPAC Name: N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
• SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=O)c1cccc(F)n1)c1ccnc2ccccc12
• InChI: InChI=1S/C25H25FN4O/c1-2-16-15-30-13-11-17(16)14-22(30)24(29-25(31)21-8-5-9-23(26)28-21)19-10-12-27-20-7-4-3-6-18(19)20/h2-10,12,16-17,22,24H,1,11,13-15H2,(H,29,31)/t16?,17?,22?,24-/m0/s1
• InChIKey: HZGXEBQYVAQICY-AXNWUPBJSA-N
• XLogP: 4.14
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide?

The IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide (CID 134959549) is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1cccc(F)n1)c1ccnc2ccccc12.

What is the InChIKey of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide?

The InChIKey is HZGXEBQYVAQICY-AXNWUPBJSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-2-16-15-30-13-11-17(16)14-22(30)24(29-25(31)21-8-5-9-23(26)28-21)19-10-12-27-20-7-4-3-6-18(19)20/h2-10,12,16-17,22,24H,1,11,13-15H2,(H,29,31)/t16?,17?,22?,24-/m0/s1.

What are the key properties of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide?

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 134959549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).