1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone

C22H25FN2O2 — CID 155390458

IUPAC1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone
SMILESCN1CCC(C(O)C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O2/c1-24-12-10-17(14-24)21(26)22(27)25-13-11-15-4-2-3-5-19(15)20(25)16-6-8-18(23)9-7-16/h2-9,17,20-21,26H,10-14H2,1H3/t17?,20-,21?/m0/s1
InChIKeyXWZVIWIPCAIIRI-SGDIKTSBSA-N
MW368.45 g/mol
LogP2.61
Rot. Bonds3

About 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone

1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone (PubChem CID 155390458) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone
PubChem CID155390458
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone
SMILESCN1CCC(C(O)C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O2/c1-24-12-10-17(14-24)21(26)22(27)25-13-11-15-4-2-3-5-19(15)20(25)16-6-8-18(23)9-7-16/h2-9,17,20-21,26H,10-14H2,1H3/t17?,20-,21?/m0/s1
InChIKeyXWZVIWIPCAIIRI-SGDIKTSBSA-N
XLogP2.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 155390548
2,2-bis(4-fluorophenyl)-1-[1-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57298698
(4S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 57881140
(4R)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 57881151
1-[1-(4-Fluorophenyl)ethyl]-3-hydroxypiperidin-2-one
CID 58122369
(2S,3S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 58641337
(2S)-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 58641339
(3R)-4-(1-fluoroethyl)-3-hydroxy-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945363
1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 70336582
8-Benzyl-2-[bis(4-fluorophenyl)methyl]-6-hydroxy-2,8-diazaspiro[4.5]decan-1-one
CID 118962932
(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122601059
(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143002709

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone (CID 155390458) is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone is CN1CCC(C(O)C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone?
The InChIKey is XWZVIWIPCAIIRI-SGDIKTSBSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-24-12-10-17(14-24)21(26)22(27)25-13-11-15-4-2-3-5-19(15)20(25)16-6-8-18(23)9-7-16/h2-9,17,20-21,26H,10-14H2,1H3/t17?,20-,21?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone?
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone has a molecular weight of 368.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 155390458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).