(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

C11H13FN4O — CID 144983979

IUPAC(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C11H13FN4O/c12-8-3-13-11(14-4-8)15-5-9-1-2-10(6-15)16(9)7-17/h3-4,7,9-10H,1-2,5-6H2/t9-,10+
InChIKeyXJRNVFBLVFHJLT-AOOOYVTPSA-N
MW236.25 g/mol
LogP0.43
Rot. Bonds2

About (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 144983979) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
PubChem CID144983979
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C11H13FN4O/c12-8-3-13-11(14-4-8)15-5-9-1-2-10(6-15)16(9)7-17/h3-4,7,9-10H,1-2,5-6H2/t9-,10+
InChIKeyXJRNVFBLVFHJLT-AOOOYVTPSA-N
XLogP0.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde
CID 175031554
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 104606397
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
5-fluoro-2-pyrrolidin-1-ylpyrimidine
CID 91819592
2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824
S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine
CID 134532144
3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 24752285
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 154582481
3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787412
4-(5-fluoropyrimidin-2-yl)thiomorpholine
CID 119103581

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The IUPAC name of (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (CID 144983979) is (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.
What is the SMILES notation for (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The canonical SMILES for (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is O=CN1[C@@H]2CC[C@H]1CN(c1ncc(F)cn1)C2.
What is the InChIKey of (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The InChIKey is XJRNVFBLVFHJLT-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H13FN4O/c12-8-3-13-11(14-4-8)15-5-9-1-2-10(6-15)16(9)7-17/h3-4,7,9-10H,1-2,5-6H2/t9-,10+.
What are the key properties of (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 236.25 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 144983979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).