[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride

C18H26ClFN2O3 — CID 154896563

IUPAC[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c(F)c1.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-12-2-3-13(14(19)10-12)17(23)21-7-4-18(5-8-21)15(22)11-16(18)24-9-6-20;/h2-3,10,15-16,22H,4-9,11,20H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyQPTBBQKMBOCTCR-RCPFAERMSA-N
MW372.87 g/mol
LogP1.89
Rot. Bonds4

About [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride (PubChem CID 154896563) has the molecular formula C18H26ClFN2O3 and a molecular weight of 372.87 g/mol. Its IUPAC name is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
PubChem CID154896563
Molecular FormulaC18H26ClFN2O3
Molecular Weight372.87 g/mol
Exact Mass372.16
IUPAC Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c(F)c1.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-12-2-3-13(14(19)10-12)17(23)21-7-4-18(5-8-21)15(22)11-16(18)24-9-6-20;/h2-3,10,15-16,22H,4-9,11,20H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyQPTBBQKMBOCTCR-RCPFAERMSA-N
XLogP1.89
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-chlorophenyl)methanone
CID 72862589
[(1S,3R)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 133132279
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(furan-3-yl)methanone
CID 72865603
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 86283754
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 70754698
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;hydrochloride
CID 154897626
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
CID 72849763
3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
CID 133117114
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 70726740

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride?
The IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride (CID 154896563) is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)c(F)c1.Cl.
What is the InChIKey of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride?
The InChIKey is QPTBBQKMBOCTCR-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25FN2O3.ClH/c1-12-2-3-13(14(19)10-12)17(23)21-7-4-18(5-8-21)15(22)11-16(18)24-9-6-20;/h2-3,10,15-16,22H,4-9,11,20H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride?
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 154896563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).