(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone

C26H33FN2O — CID 53493301

IUPAC(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O/c1-19(2)25-24-9-8-23(27)18-22(24)13-17-29(25)26(30)21-11-15-28(16-12-21)14-10-20-6-4-3-5-7-20/h3-9,18-19,21,25H,10-17H2,1-2H3
InChIKeyZLLIZPYDLHXKCB-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.86
Rot. Bonds5

About (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone

(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone (PubChem CID 53493301) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
PubChem CID53493301
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O/c1-19(2)25-24-9-8-23(27)18-22(24)13-17-29(25)26(30)21-11-15-28(16-12-21)14-10-20-6-4-3-5-7-20/h3-9,18-19,21,25H,10-17H2,1-2H3
InChIKeyZLLIZPYDLHXKCB-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The IUPAC name of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone (CID 53493301) is (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone.
What is the SMILES notation for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The canonical SMILES for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone is CC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The InChIKey is ZLLIZPYDLHXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-19(2)25-24-9-8-23(27)18-22(24)13-17-29(25)26(30)21-11-15-28(16-12-21)14-10-20-6-4-3-5-7-20/h3-9,18-19,21,25H,10-17H2,1-2H3.
What are the key properties of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone has a molecular weight of 408.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 53493301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).