[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

C28H35ClFN3O3 — CID 87351223

About [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87351223) has the molecular formula C28H35ClFN3O3 and a molecular weight of 516.06 g/mol. Its IUPAC name is [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

Molecular Properties

• Compound Name: [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• PubChem CID: 87351223
• Molecular Formula: C28H35ClFN3O3
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.24
• IUPAC Name: [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccc(F)cn1.[Cl-]
• InChI: InChI=1S/C28H34FN3O3.ClH/c29-23-10-11-25(30-18-23)31-26(33)20-32-16-12-21(13-17-32)24(19-32)35-27(34)28(14-6-1-2-7-15-28)22-8-4-3-5-9-22;/h3-5,8-11,18,21,24H,1-2,6-7,12-17,19-20H2;1H
• InChIKey: SOTQMWCASOJZON-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The IUPAC name of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87351223) is [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

What is the SMILES notation for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The canonical SMILES for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccc(F)cn1.[Cl-].

What is the InChIKey of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The InChIKey is SOTQMWCASOJZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3.ClH/c29-23-10-11-25(30-18-23)31-26(33)20-32-16-12-21(13-17-32)24(19-32)35-27(34)28(14-6-1-2-7-15-28)22-8-4-3-5-9-22;/h3-5,8-11,18,21,24H,1-2,6-7,12-17,19-20H2;1H.

What are the key properties of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 516.06 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87351223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).