[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C₂₉H₃₇FN₂O₃ — CID 156739651

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739651) has the molecular formula C₂₉H₃₇FN₂O₃ and a molecular weight of 480.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 156739651
• Molecular Formula: C₂₉H₃₇FN₂O₃
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.28
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: CCCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
• InChI: InChI=1S/C29H37FN2O3/c1-4-5-14-34-22-8-6-19(7-9-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-12-10-20(26)11-13-32/h6-9,15-16,20,26-27H,4-5,10-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1
• InChIKey: HWLFGHKBFFSXMS-AVJYQCBHSA-N
• XLogP: 6.12
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739651) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CCCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is HWLFGHKBFFSXMS-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-4-5-14-34-22-8-6-19(7-9-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-12-10-20(26)11-13-32/h6-9,15-16,20,26-27H,4-5,10-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 480.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156739651 — identifiers, structure, computed properties (public domain)

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