1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one

C26H32FNO2Si — CID 155617973

IUPAC1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C26H32FNO2Si/c1-6-7-8-22-17-20-18-23(30-2)13-14-24(20)26(19-9-11-21(27)12-10-19)28(22)25(29)15-16-31(3,4)5/h9-14,18,22,26H,6-8,17H2,1-5H3/t22-,26-/m0/s1
InChIKeyJDFUHZPZBXPEQM-NVQXNPDNSA-N
MW437.63 g/mol
LogP5.75
Rot. Bonds5

About 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 155617973) has the molecular formula C26H32FNO2Si and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID155617973
Molecular FormulaC26H32FNO2Si
Molecular Weight437.63 g/mol
Exact Mass437.22
IUPAC Name1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C26H32FNO2Si/c1-6-7-8-22-17-20-18-23(30-2)13-14-24(20)26(19-9-11-21(27)12-10-19)28(22)25(29)15-16-31(3,4)5/h9-14,18,22,26H,6-8,17H2,1-5H3/t22-,26-/m0/s1
InChIKeyJDFUHZPZBXPEQM-NVQXNPDNSA-N
XLogP5.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one (CID 155617973) is 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(F)cc2)N1C(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is JDFUHZPZBXPEQM-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H32FNO2Si/c1-6-7-8-22-17-20-18-23(30-2)13-14-24(20)26(19-9-11-21(27)12-10-19)28(22)25(29)15-16-31(3,4)5/h9-14,18,22,26H,6-8,17H2,1-5H3/t22-,26-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 437.63 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 155617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).