(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

C25H27FN2O2 — CID 58318066

IUPAC(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESCc1ccc(Cc2cccc3c2CCN(C[C@H](O)CO)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H27FN2O2/c1-17-5-6-18(12-24(17)25-8-7-21(26)13-27-25)11-19-3-2-4-20-14-28(10-9-23(19)20)15-22(30)16-29/h2-8,12-13,22,29-30H,9-11,14-16H2,1H3/t22-/m0/s1
InChIKeyHKDQFYUWEVIPLX-QFIPXVFZSA-N
MW406.50 g/mol
LogP3.50
Rot. Bonds6

About (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (PubChem CID 58318066) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
PubChem CID58318066
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESCc1ccc(Cc2cccc3c2CCN(C[C@H](O)CO)C3)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H27FN2O2/c1-17-5-6-18(12-24(17)25-8-7-21(26)13-27-25)11-19-3-2-4-20-14-28(10-9-23(19)20)15-22(30)16-29/h2-8,12-13,22,29-30H,9-11,14-16H2,1H3/t22-/m0/s1
InChIKeyHKDQFYUWEVIPLX-QFIPXVFZSA-N
XLogP3.50
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

3-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propane-1,2-diol
CID 44404319
1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butane-2,3-diol
CID 44404332
2-[4-[[(6-Fluoroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]ethanol
CID 56779973
1-[4-[[(6-Fluoroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53619024
(5R)-3-[3-fluoro-4-(2-methylisoquinolin-2-ium-7-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one chloride
CID 168287133
(5R)-3-[3-fluoro-4-(2-methylisoquinolin-2-ium-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one chloride
CID 168295856
1,3-Bis(3-methyl-25-isoquinolin-2-yl)-2-propanol
CID 3246124
1-[(5-Fluoroquinolin-8-yl)methyl]piperidin-3-ol
CID 47030241
(5R)-3-[3-fluoro-4-(2-methylisoquinolin-2-ium-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 168295066
2-(2-Fluoro-8-methylphenanthridin-5-ium-5-yl)ethanol bromide
CID 177638873
1,3-Bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
CID 5351739
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
CID 30852306

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (CID 58318066) is (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is Cc1ccc(Cc2cccc3c2CCN(C[C@H](O)CO)C3)cc1-c1ccc(F)cn1.
What is the InChIKey of (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The InChIKey is HKDQFYUWEVIPLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-17-5-6-18(12-24(17)25-8-7-21(26)13-27-25)11-19-3-2-4-20-14-28(10-9-23(19)20)15-22(30)16-29/h2-8,12-13,22,29-30H,9-11,14-16H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol has a molecular weight of 406.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is sourced from PubChem (CID 58318066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).