[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H27FN2O2 — CID 45273886

IUPAC[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@@H]2CC[C@H]1CC(O)C2)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H27FN2O2/c22-15-3-1-13(2-4-15)14-9-16-5-6-17(10-14)23(16)21(26)24-18-7-8-19(24)12-20(25)11-18/h1-4,14,16-20,25H,5-12H2/t14?,16-,17+,18-,19+,20?
InChIKeyBJWNUNPDKNYYJM-QOZIGGIUSA-N
MW358.46 g/mol
LogP3.64
Rot. Bonds1

About [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 45273886) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID45273886
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@@H]2CC[C@H]1CC(O)C2)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H27FN2O2/c22-15-3-1-13(2-4-15)14-9-16-5-6-17(10-14)23(16)21(26)24-18-7-8-19(24)12-20(25)11-18/h1-4,14,16-20,25H,5-12H2/t14?,16-,17+,18-,19+,20?
InChIKeyBJWNUNPDKNYYJM-QOZIGGIUSA-N
XLogP3.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 45273886) is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1[C@@H]2CC[C@H]1CC(O)C2)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is BJWNUNPDKNYYJM-QOZIGGIUSA-N. The full InChI is InChI=1S/C21H27FN2O2/c22-15-3-1-13(2-4-15)14-9-16-5-6-17(10-14)23(16)21(26)24-18-7-8-19(24)12-20(25)11-18/h1-4,14,16-20,25H,5-12H2/t14?,16-,17+,18-,19+,20?.
What are the key properties of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 358.46 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 45273886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).