(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C21H24FNO3 — CID 155495846

IUPAC(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCOc1cc(F)ccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-26-18-9-16(22)8-7-15(18)10-23-11-19(25)21(13-23)17(12-24)20(21)14-5-3-2-4-6-14/h2-9,17,19-20,24-25H,10-13H2,1H3/t17-,19-,20-,21-/m1/s1
InChIKeyHZPBITFCEOUDCO-CWJKEVGVSA-N
MW357.43 g/mol
LogP2.40
Rot. Bonds5

About (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155495846) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID155495846
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCOc1cc(F)ccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-26-18-9-16(22)8-7-15(18)10-23-11-19(25)21(13-23)17(12-24)20(21)14-5-3-2-4-6-14/h2-9,17,19-20,24-25H,10-13H2,1H3/t17-,19-,20-,21-/m1/s1
InChIKeyHZPBITFCEOUDCO-CWJKEVGVSA-N
XLogP2.40
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(2-methoxy-3-pyridinyl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155915757
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155506751
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506986
(1R,2S,3R,4S)-1-(hydroxymethyl)-2-phenyl-6-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-6-azaspiro[2.4]heptan-4-ol
CID 155509933
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117
(4R,5R)-7-[(4-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424895

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 155495846) is (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is COc1cc(F)ccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is HZPBITFCEOUDCO-CWJKEVGVSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-26-18-9-16(22)8-7-15(18)10-23-11-19(25)21(13-23)17(12-24)20(21)14-5-3-2-4-6-14/h2-9,17,19-20,24-25H,10-13H2,1H3/t17-,19-,20-,21-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 357.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155495846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).