(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone

C20H20F2N2O2 — CID 98137879

IUPAC(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C(c1ccccc1F)N1C[C@H]2CCC[C@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C20H20F2N2O2/c21-17-9-2-1-7-15(17)19(25)24-11-13-5-3-6-14(12-24)20(13,26)16-8-4-10-23-18(16)22/h1-2,4,7-10,13-14,26H,3,5-6,11-12H2/t13-,14-/m1/s1
InChIKeyYMSJWVOSRDGPLS-ZIAGYGMSSA-N
MW358.39 g/mol
LogP3.12
Rot. Bonds2

About (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone

(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone (PubChem CID 98137879) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
PubChem CID98137879
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C(c1ccccc1F)N1C[C@H]2CCC[C@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C20H20F2N2O2/c21-17-9-2-1-7-15(17)19(25)24-11-13-5-3-6-14(12-24)20(13,26)16-8-4-10-23-18(16)22/h1-2,4,7-10,13-14,26H,3,5-6,11-12H2/t13-,14-/m1/s1
InChIKeyYMSJWVOSRDGPLS-ZIAGYGMSSA-N
XLogP3.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone (CID 98137879) is (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone is O=C(c1ccccc1F)N1C[C@H]2CCC[C@H](C1)C2(O)c1cccnc1F.
What is the InChIKey of (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The InChIKey is YMSJWVOSRDGPLS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-17-9-2-1-7-15(17)19(25)24-11-13-5-3-6-14(12-24)20(13,26)16-8-4-10-23-18(16)22/h1-2,4,7-10,13-14,26H,3,5-6,11-12H2/t13-,14-/m1/s1.
What are the key properties of (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone has a molecular weight of 358.39 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone is sourced from PubChem (CID 98137879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).