3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

C19H26FNO3S — CID 70770753

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCSCc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FNO3S/c1-24-17-12-16(22)19(17)7-9-21(10-8-19)18(23)6-11-25-13-14-2-4-15(20)5-3-14/h2-5,16-17,22H,6-13H2,1H3/t16-,17+/m1/s1
InChIKeyHEOXPWVOMANTOM-SJORKVTESA-N
MW367.49 g/mol
LogP2.84
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 70770753) has the molecular formula C19H26FNO3S and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID70770753
Molecular FormulaC19H26FNO3S
Molecular Weight367.49 g/mol
Exact Mass367.16
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCSCc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FNO3S/c1-24-17-12-16(22)19(17)7-9-21(10-8-19)18(23)6-11-25-13-14-2-4-15(20)5-3-14/h2-5,16-17,22H,6-13H2,1H3/t16-,17+/m1/s1
InChIKeyHEOXPWVOMANTOM-SJORKVTESA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(Methylthio)propanoyl]-3-(3-phenylpropyl)piperidin-3-yl]methanol
CID 23723298
(3R*,4R*)-4-ethyl-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine-3,4-diol
CID 70735599
(1R*,3S*)-7-[4-(4-fluorophenyl)butanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
CID 72932016
(1R*,3S*)-3-methoxy-3-methyl-7-{[(2-methylphenyl)thio]acetyl}-7-azaspiro[3.5]nonan-1-ol
CID 70743054
4-Ethoxy-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine
CID 50971180
2-[(4-Fluorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393840
2-[(4-Fluorophenyl)methylsulfanyl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393912
2-[(4-Fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421428
2-[[(4-Fluorophenyl)methyl]thio]-1-[3-(hydroxymethyl)-1-piperidinyl]ethanone
CID 43422354
1'-{3-[(4-Fluorobenzyl)thio]propanoyl}-1,4'-bipiperidin-3-ol
CID 56887529
2-[(4-Fluorophenyl)methylsulfanyl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957136
2-[(4-Fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356253

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 70770753) is 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CO[C@H]1C[C@@H](O)C12CCN(C(=O)CCSCc1ccc(F)cc1)CC2.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is HEOXPWVOMANTOM-SJORKVTESA-N. The full InChI is InChI=1S/C19H26FNO3S/c1-24-17-12-16(22)19(17)7-9-21(10-8-19)18(23)6-11-25-13-14-2-4-15(20)5-3-14/h2-5,16-17,22H,6-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 367.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 70770753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).