(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

C15H22FN3O4 — CID 133110023

IUPAC(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1nc(N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ncc1F
InChIInChI=1S/C15H22FN3O4/c1-22-13-10(16)9-17-14(18-13)19-4-2-15(3-5-19)11(21)8-12(15)23-7-6-20/h9,11-12,20-21H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyQTGVERSLWHLRIP-NWDGAFQWSA-N
MW327.36 g/mol
LogP0.35
Rot. Bonds5

About (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133110023) has the molecular formula C15H22FN3O4 and a molecular weight of 327.36 g/mol. Its IUPAC name is (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
PubChem CID133110023
Molecular FormulaC15H22FN3O4
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Name(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1nc(N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ncc1F
InChIInChI=1S/C15H22FN3O4/c1-22-13-10(16)9-17-14(18-13)19-4-2-15(3-5-19)11(21)8-12(15)23-7-6-20/h9,11-12,20-21H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyQTGVERSLWHLRIP-NWDGAFQWSA-N
XLogP0.35
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

rel-(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxy-2-pyrimidinyl)-7-azaspiro[3.5]nonan-1-ol dihydrochloride
CID 72857571
[1-(5-Fluoro-4-methoxy-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72896260
(1-{[(5-Fluoro-4-methoxypyrimidin-2-YL)(methyl)amino]methyl}cyclobutyl)methanol
CID 129620330
(1R*,3S*)-7-(5-fluoro-4-methoxy-2-pyrimidinyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 72880202
[(3R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97135770
[(3S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97135772
5-Fluoro-4-methoxy-2-[4-(2-methoxyethoxy)piperidin-1-YL]pyrimidine
CID 129608667
(1-{[(5-Fluoro-4-methoxypyrimidin-2-YL)(methyl)amino]methyl}cyclopentyl)methanol
CID 129623248
2-Ethyl-2-{[(5-fluoro-4-methoxypyrimidin-2-yl)(methyl)amino]methyl}butan-1-ol
CID 134699996
9-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 137344472
rel-(3S,4R)-9-(5-fluoro-4-methoxy-2-pyrimidinyl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163313391
rel-(3S,4R)-1-(5-fluoro-4-methoxy-2-pyrimidinyl)-4-(hydroxymethyl)-3-piperidinol
CID 164697462

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (CID 133110023) is (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is COc1nc(N2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ncc1F.
What is the InChIKey of (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is QTGVERSLWHLRIP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22FN3O4/c1-22-13-10(16)9-17-14(18-13)19-4-2-15(3-5-19)11(21)8-12(15)23-7-6-20/h9,11-12,20-21H,2-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 327.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133110023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).