3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal

C13H17FN4O — CID 123639058

IUPAC3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal
SMILESO=CCCN1CC2CCC(C1)N2c1ncc(F)cn1
InChIInChI=1S/C13H17FN4O/c14-10-6-15-13(16-7-10)18-11-2-3-12(18)9-17(8-11)4-1-5-19/h5-7,11-12H,1-4,8-9H2
InChIKeyLUAXLQZBDMTNOD-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.86
Rot. Bonds4

About 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal

3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal (PubChem CID 123639058) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal.

Molecular Properties

Compound Name3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal
PubChem CID123639058
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal
SMILESO=CCCN1CC2CCC(C1)N2c1ncc(F)cn1
InChIInChI=1S/C13H17FN4O/c14-10-6-15-13(16-7-10)18-11-2-3-12(18)9-17(8-11)4-1-5-19/h5-7,11-12H,1-4,8-9H2
InChIKeyLUAXLQZBDMTNOD-UHFFFAOYSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Fluoro-2-pyrimidinyl)-1-piperazinebutanal
CID 15729899
1-(5-Fluoropyrimidin-2-yl)piperazine-2-carbaldehyde
CID 22107040
8-(5-Fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 67235031
8-[2-(5-Fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 123423895
cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 175755022
3-[5-(Trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;hydrochloride
CID 176212468
4-[[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]morpholine
CID 86801739
5-Fluoro-2-[2-(piperidin-1-ylmethyl)pyrrolidin-1-YL]pyrimidine
CID 86801747
4-[[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 86801758
(4aS,9aS)-7-(5-fluoropyrimidin-2-yl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 97511131
4-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714284
4-[[(2S)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714285

Frequently Asked Questions

What is the IUPAC name of 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal?
The IUPAC name of 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal (CID 123639058) is 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal.
What is the SMILES notation for 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal?
The canonical SMILES for 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal is O=CCCN1CC2CCC(C1)N2c1ncc(F)cn1.
What is the InChIKey of 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal?
The InChIKey is LUAXLQZBDMTNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c14-10-6-15-13(16-7-10)18-11-2-3-12(18)9-17(8-11)4-1-5-19/h5-7,11-12H,1-4,8-9H2.
What are the key properties of 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal?
3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal has a molecular weight of 264.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propanal is sourced from PubChem (CID 123639058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).