2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone

C22H23FN2O2 — CID 58550074

IUPAC2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(-c3cccc(F)c3)nc1)C2
InChIInChI=1S/C22H23FN2O2/c1-14(26)25-19-6-7-20(25)10-15(9-19)11-22(27)17-5-8-21(24-13-17)16-3-2-4-18(23)12-16/h2-5,8,12-13,15,19-20H,6-7,9-11H2,1H3/t15?,19-,20+
InChIKeyCIIQRZFAXWJINT-DFVIVQSZSA-N
MW366.44 g/mol
LogP4.25
Rot. Bonds4

About 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone

2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone (PubChem CID 58550074) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
PubChem CID58550074
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(-c3cccc(F)c3)nc1)C2
InChIInChI=1S/C22H23FN2O2/c1-14(26)25-19-6-7-20(25)10-15(9-19)11-22(27)17-5-8-21(24-13-17)16-3-2-4-18(23)12-16/h2-5,8,12-13,15,19-20H,6-7,9-11H2,1H3/t15?,19-,20+
InChIKeyCIIQRZFAXWJINT-DFVIVQSZSA-N
XLogP4.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
CID 58549986
3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67070085
1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;6-(3-fluorophenyl)pyridine-3-carboxamide
CID 143699791
6-(3-fluorophenyl)-N-[3-(1-hydroxyethyl)cyclohexyl]pyridine-3-carboxamide
CID 67070250
6-(3-fluorophenyl)-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59401403
N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401499
[(1R,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclopentyl] formate
CID 87257900
N-cyclohexyl-2-hydroxyacetamide;6-(3-fluorophenyl)pyridine-3-carboxamide
CID 143913622
N-[(2R)-butan-2-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95056530
6-(3-fluorophenyl)-N-[(1R,5S)-3-propyl-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-3-carboxamide
CID 59743759
N-[4-(dimethylcarbamoylamino)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401474
N-[(1R,3S)-3-(4-aminopiperidine-1-carbonyl)cyclopentyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401581

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone (CID 58550074) is 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(-c3cccc(F)c3)nc1)C2.
What is the InChIKey of 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone?
The InChIKey is CIIQRZFAXWJINT-DFVIVQSZSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-14(26)25-19-6-7-20(25)10-15(9-19)11-22(27)17-5-8-21(24-13-17)16-3-2-4-18(23)12-16/h2-5,8,12-13,15,19-20H,6-7,9-11H2,1H3/t15?,19-,20+.
What are the key properties of 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone?
2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone has a molecular weight of 366.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58550074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).