[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone

C20H21FN2O2 — CID 146040887

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C20H21FN2O2/c21-16-8-15(11-22-12-16)19(25)23-17-6-7-18(23)20(10-17,13-24)9-14-4-2-1-3-5-14/h1-5,8,11-12,17-18,24H,6-7,9-10,13H2/t17-,18+,20-/m0/s1
InChIKeyDAURCWYTRJHNGT-NSHGMRRFSA-N
MW340.40 g/mol
LogP2.82
Rot. Bonds4

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 146040887) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID146040887
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C20H21FN2O2/c21-16-8-15(11-22-12-16)19(25)23-17-6-7-18(23)20(10-17,13-24)9-14-4-2-1-3-5-14/h1-5,8,11-12,17-18,24H,6-7,9-10,13H2/t17-,18+,20-/m0/s1
InChIKeyDAURCWYTRJHNGT-NSHGMRRFSA-N
XLogP2.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone (CID 146040887) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone is O=C(c1cncc(F)c1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is DAURCWYTRJHNGT-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-16-8-15(11-22-12-16)19(25)23-17-6-7-18(23)20(10-17,13-24)9-14-4-2-1-3-5-14/h1-5,8,11-12,17-18,24H,6-7,9-10,13H2/t17-,18+,20-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 340.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 146040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).