(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane

C17H25FN4O — CID 162702124

IUPAC(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H25FN4O/c1-23-16-10-22(17-19-8-12(18)9-20-17)5-4-15(16)11-6-13-2-3-14(7-11)21-13/h8-9,11,13-16,21H,2-7,10H2,1H3/t11?,13-,14+,15-,16-/m1/s1
InChIKeyRKFOJHOYFONJSN-IXCHPVQKSA-N
MW320.41 g/mol
LogP1.99
Rot. Bonds3

About (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 162702124) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
PubChem CID162702124
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H25FN4O/c1-23-16-10-22(17-19-8-12(18)9-20-17)5-4-15(16)11-6-13-2-3-14(7-11)21-13/h8-9,11,13-16,21H,2-7,10H2,1H3/t11?,13-,14+,15-,16-/m1/s1
InChIKeyRKFOJHOYFONJSN-IXCHPVQKSA-N
XLogP1.99
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

Ledasorexton
CID 162702128
US11479552, Example 2
CID 162702113
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
(1R*,5R*,6S*,7R*)-N~6~-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N~7~,N~7~-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 133264730
3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 162443726
2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 162443728
(2R)-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutanamide
CID 162443729
3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 162443735
tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162702107
(2S)-2-[[(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-methylbutanamide
CID 162702112
(1R,5S)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 162702119

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane (CID 162702124) is (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is RKFOJHOYFONJSN-IXCHPVQKSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-23-16-10-22(17-19-8-12(18)9-20-17)5-4-15(16)11-6-13-2-3-14(7-11)21-13/h8-9,11,13-16,21H,2-7,10H2,1H3/t11?,13-,14+,15-,16-/m1/s1.
What are the key properties of (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 320.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 162702124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).