(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol

C19H26FNO4 — CID 155996853

IUPAC(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
SMILESO[C@@H]1CN(CC2(O)CCOCC2)C[C@]12C[C@@H](c1cccc(F)c1)CO2
InChIInChI=1S/C19H26FNO4/c20-16-3-1-2-14(8-16)15-9-19(25-11-15)13-21(10-17(19)22)12-18(23)4-6-24-7-5-18/h1-3,8,15,17,22-23H,4-7,9-13H2/t15-,17-,19-/m1/s1
InChIKeyWZISLBNGWCNGFE-SZVBFZGTSA-N
MW351.42 g/mol
LogP1.29
Rot. Bonds3

About (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol

(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol (PubChem CID 155996853) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol.

Molecular Properties

Compound Name(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
PubChem CID155996853
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
SMILESO[C@@H]1CN(CC2(O)CCOCC2)C[C@]12C[C@@H](c1cccc(F)c1)CO2
InChIInChI=1S/C19H26FNO4/c20-16-3-1-2-14(8-16)15-9-19(25-11-15)13-21(10-17(19)22)12-18(23)4-6-24-7-5-18/h1-3,8,15,17,22-23H,4-7,9-13H2/t15-,17-,19-/m1/s1
InChIKeyWZISLBNGWCNGFE-SZVBFZGTSA-N
XLogP1.29
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl (1R,2R,6S,7S,8S,10R)-10-(4-fluorophenyl)-7-hydroxy-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-4-carboxylate
CID 132454535
1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol
CID 89088667
(2S,3S,5S)-2-(4-fluorophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]oxolan-3-ol
CID 102384545
(2R,3R,5R)-2-(4-fluorophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]oxolan-3-ol
CID 102384546
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373520
2-(5-Fluoro-2-methylphenyl)-1-(4-propylmorpholin-2-yl)ethanol
CID 105373525
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 114347516
2-(4-Fluoro-2-methylphenyl)-1-(4-propylmorpholin-2-yl)ethanol
CID 114347522
4-[[(2R)-2-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]methyl]oxan-4-ol
CID 129579983
4-[[(2S)-2-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]methyl]oxan-4-ol
CID 129579984
4-[[(2R)-2-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]methyl]oxan-4-ol
CID 129580864
4-[[(2S)-2-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]methyl]oxan-4-ol
CID 129580865

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The IUPAC name of (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol (CID 155996853) is (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol.
What is the SMILES notation for (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The canonical SMILES for (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol is O[C@@H]1CN(CC2(O)CCOCC2)C[C@]12C[C@@H](c1cccc(F)c1)CO2.
What is the InChIKey of (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The InChIKey is WZISLBNGWCNGFE-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H26FNO4/c20-16-3-1-2-14(8-16)15-9-19(25-11-15)13-21(10-17(19)22)12-18(23)4-6-24-7-5-18/h1-3,8,15,17,22-23H,4-7,9-13H2/t15-,17-,19-/m1/s1.
What are the key properties of (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
(3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol has a molecular weight of 351.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R)-3-(3-fluorophenyl)-7-[(4-hydroxyoxan-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol is sourced from PubChem (CID 155996853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).