(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

C18H26FNO4 — CID 133130472

IUPAC(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1cc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ccc1F
InChIInChI=1S/C18H26FNO4/c1-23-15-10-13(2-3-14(15)19)12-20-6-4-18(5-7-20)16(22)11-17(18)24-9-8-21/h2-3,10,16-17,21-22H,4-9,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyISYSSYKVNUEYRZ-DLBZAZTESA-N
MW339.41 g/mol
LogP1.56
Rot. Bonds6

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

(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133130472) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
PubChem CID133130472
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Name(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1cc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ccc1F
InChIInChI=1S/C18H26FNO4/c1-23-15-10-13(2-3-14(15)19)12-20-6-4-18(5-7-20)16(22)11-17(18)24-9-8-21/h2-3,10,16-17,21-22H,4-9,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyISYSSYKVNUEYRZ-DLBZAZTESA-N
XLogP1.56
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl]-N-methylbenzamide
CID 133122927
7-[(4-chlorophenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457307
(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 70725923
(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133130332
(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 70712874
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 133133029
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
(1R,3S)-3-(2-aminoethoxy)-7-[(2-methoxynaphthalen-1-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70784577
3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 78086171
(1R,3S)-3-(2-hydroxyethoxy)-7-(3-phenylprop-2-enyl)-7-azaspiro[3.5]nonan-1-ol
CID 91940370
(3S)-8-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 126447848

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (CID 133130472) is (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is COc1cc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)ccc1F.
What is the InChIKey of (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is ISYSSYKVNUEYRZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26FNO4/c1-23-15-10-13(2-3-14(15)19)12-20-6-4-18(5-7-20)16(22)11-17(18)24-9-8-21/h2-3,10,16-17,21-22H,4-9,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 339.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133130472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).