1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone

C23H27NO2 — CID 124626452

IUPAC1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
SMILESO=C(C[C@H]1CCCOC1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO2/c25-23(16-19-9-6-14-26-17-19)24-13-12-20-10-4-5-11-21(20)22(24)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/t19-,22-/m1/s1
InChIKeyJAJHHBWXKPDSJD-DENIHFKCSA-N
MW349.47 g/mol
LogP4.17
Rot. Bonds4

About 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone

1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone (PubChem CID 124626452) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
PubChem CID124626452
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
SMILESO=C(C[C@H]1CCCOC1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO2/c25-23(16-19-9-6-14-26-17-19)24-13-12-20-10-4-5-11-21(20)22(24)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/t19-,22-/m1/s1
InChIKeyJAJHHBWXKPDSJD-DENIHFKCSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone?
The IUPAC name of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone (CID 124626452) is 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone?
The canonical SMILES for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone is O=C(C[C@H]1CCCOC1)N1CCc2ccccc2[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone?
The InChIKey is JAJHHBWXKPDSJD-DENIHFKCSA-N. The full InChI is InChI=1S/C23H27NO2/c25-23(16-19-9-6-14-26-17-19)24-13-12-20-10-4-5-11-21(20)22(24)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/t19-,22-/m1/s1.
What are the key properties of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone?
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone has a molecular weight of 349.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone is sourced from PubChem (CID 124626452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).