[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone

C20H21FN2O — CID 70749572

IUPAC[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone
SMILESCc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccccn2)ccc1F
InChIInChI=1S/C20H21FN2O/c1-13-10-14(5-8-18(13)21)15-11-16-6-7-17(12-15)23(16)20(24)19-4-2-3-9-22-19/h2-5,8-10,15-17H,6-7,11-12H2,1H3/t15?,16-,17+
InChIKeyVEWXPGRGETVIPD-ALOPSCKCSA-N
MW324.40 g/mol
LogP4.08
Rot. Bonds2

About [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone

[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone (PubChem CID 70749572) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone
PubChem CID70749572
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone
SMILESCc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccccn2)ccc1F
InChIInChI=1S/C20H21FN2O/c1-13-10-14(5-8-18(13)21)15-11-16-6-7-17(12-15)23(16)20(24)19-4-2-3-9-22-19/h2-5,8-10,15-17H,6-7,11-12H2,1H3/t15?,16-,17+
InChIKeyVEWXPGRGETVIPD-ALOPSCKCSA-N
XLogP4.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone (CID 70749572) is [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone is Cc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccccn2)ccc1F.
What is the InChIKey of [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone?
The InChIKey is VEWXPGRGETVIPD-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-13-10-14(5-8-18(13)21)15-11-16-6-7-17(12-15)23(16)20(24)19-4-2-3-9-22-19/h2-5,8-10,15-17H,6-7,11-12H2,1H3/t15?,16-,17+.
What are the key properties of [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone?
[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone has a molecular weight of 324.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 70749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).