(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

C22H27FN2O2 — CID 133125032

IUPAC(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESCN(C)[C@H]1c2ccccc2C2(CCN(Cc3cccc(F)c3O)CC2)[C@@H]1O
InChIInChI=1S/C22H27FN2O2/c1-24(2)19-16-7-3-4-8-17(16)22(21(19)27)10-12-25(13-11-22)14-15-6-5-9-18(23)20(15)26/h3-9,19,21,26-27H,10-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyPSZSLGWATYMRBB-PZJWPPBQSA-N
MW370.47 g/mol
LogP3.04
Rot. Bonds3

About (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (PubChem CID 133125032) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
PubChem CID133125032
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESCN(C)[C@H]1c2ccccc2C2(CCN(Cc3cccc(F)c3O)CC2)[C@@H]1O
InChIInChI=1S/C22H27FN2O2/c1-24(2)19-16-7-3-4-8-17(16)22(21(19)27)10-12-25(13-11-22)14-15-6-5-9-18(23)20(15)26/h3-9,19,21,26-27H,10-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyPSZSLGWATYMRBB-PZJWPPBQSA-N
XLogP3.04
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-1-(dimethylamino)-1'-[(4,5-dimethylfuran-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 29212418
N-[(1R,2R)-1'-[(2-fluorophenyl)methyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
CID 26275282
(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888066
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115958904
[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(2-methylfuran-3-yl)methanone
CID 28635017
2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid
CID 28849484
(1R,2R)-1-amino-1'-[(3-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56915599
(1S,2S)-1-[(4-fluorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 133112951
2-[(3-ethylpiperidin-1-yl)methyl]-6-fluorophenol
CID 112616106
2-[2-[[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methyl]phenoxy]acetic acid
CID 56895920
1-[(2-fluorophenyl)methyl]-4-methylpiperidin-4-amine
CID 82114659
(1R,2R)-1-amino-1'-(quinolin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56891779

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The IUPAC name of (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (CID 133125032) is (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.
What is the SMILES notation for (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The canonical SMILES for (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is CN(C)[C@H]1c2ccccc2C2(CCN(Cc3cccc(F)c3O)CC2)[C@@H]1O.
What is the InChIKey of (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The InChIKey is PSZSLGWATYMRBB-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-24(2)19-16-7-3-4-8-17(16)22(21(19)27)10-12-25(13-11-22)14-15-6-5-9-18(23)20(15)26/h3-9,19,21,26-27H,10-14H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol has a molecular weight of 370.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is sourced from PubChem (CID 133125032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).