[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C28H35FN2O2 — CID 166127432

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 166127432) has the molecular formula C28H35FN2O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 166127432
• Molecular Formula: C28H35FN2O2
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.27
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CCc1ccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)cc1F
• InChI: InChI=1S/C28H35FN2O2/c1-4-18-5-6-21(16-24(18)29)20-7-8-23-22(15-20)9-12-28(2,3)26(23)30-27(32)33-25-17-31-13-10-19(25)11-14-31/h5-8,15-16,19,25-26H,4,9-14,17H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: YYYFWSRLTRUUGE-FTJBHMTQSA-N
• XLogP: 5.89
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 166127432) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CCc1ccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)cc1F.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is YYYFWSRLTRUUGE-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H35FN2O2/c1-4-18-5-6-21(16-24(18)29)20-7-8-23-22(15-20)9-12-28(2,3)26(23)30-27(32)33-25-17-31-13-10-19(25)11-14-31/h5-8,15-16,19,25-26H,4,9-14,17H2,1-3H3,(H,30,32)/t25-,26+/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 450.60 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 166127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).