1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C15H18ClFN2O — CID 147592052

IUPAC1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN2O/c1-8(20)14-10-4-2-9(3-5-10)11(14)6-13-12(17)7-18-15(16)19-13/h7,9-11,14H,2-6H2,1H3/t9?,10?,11-,14-/m0/s1
InChIKeyFYMDTUKKUMHTSH-PTNRUYDSSA-N
MW296.77 g/mol
LogP3.45
Rot. Bonds3

About 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 147592052) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID147592052
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN2O/c1-8(20)14-10-4-2-9(3-5-10)11(14)6-13-12(17)7-18-15(16)19-13/h7,9-11,14H,2-6H2,1H3/t9?,10?,11-,14-/m0/s1
InChIKeyFYMDTUKKUMHTSH-PTNRUYDSSA-N
XLogP3.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

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Related Compounds

(6aR,10aS)-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 132095719
4-[2-(4-Ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
CID 142121825
1-[(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 147592051
(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157395719
(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159255632
2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
CID 160154528
methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161002069
4-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
CID 166756914
3-(2-Chloro-5-fluoropyrimidin-4-yl)cyclopentan-1-one
CID 171660737
4-Fluoro-4-pyrimidin-4-ylcyclohexan-1-one
CID 129972737
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
CID 148990391
1-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]propan-2-one
CID 157747179

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 147592052) is 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F.
What is the InChIKey of 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is FYMDTUKKUMHTSH-PTNRUYDSSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-8(20)14-10-4-2-9(3-5-10)11(14)6-13-12(17)7-18-15(16)19-13/h7,9-11,14H,2-6H2,1H3/t9?,10?,11-,14-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 296.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 147592052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).