2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C13H15ClFN3O — CID 153213338

IUPAC2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CCl)N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C13H15ClFN3O/c14-5-13(19)17-7-10-2-3-11(8-17)18(10)12-4-1-9(15)6-16-12/h1,4,6,10-11H,2-3,5,7-8H2
InChIKeyWMFNNYTUDMGJSU-UHFFFAOYSA-N
MW283.73 g/mol
LogP1.64
Rot. Bonds2

About 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 153213338) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID153213338
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CCl)N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C13H15ClFN3O/c14-5-13(19)17-7-10-2-3-11(8-17)18(10)12-4-1-9(15)6-16-12/h1,4,6,10-11H,2-3,5,7-8H2
InChIKeyWMFNNYTUDMGJSU-UHFFFAOYSA-N
XLogP1.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

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Related Compounds

8-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63762633
6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423685
6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423720
6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423765
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423736
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 87387260
1-[8-(5-cyclopropyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)propan-1-one
CID 166003276
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 167556323
6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 153213338) is 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is O=C(CCl)N1CC2CCC(C1)N2c1ccc(F)cn1.
What is the InChIKey of 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is WMFNNYTUDMGJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c14-5-13(19)17-7-10-2-3-11(8-17)18(10)12-4-1-9(15)6-16-12/h1,4,6,10-11H,2-3,5,7-8H2.
What are the key properties of 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 283.73 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 153213338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).