[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone

C28H28FNO4 — CID 167111465

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone
SMILESO=C([C@H]1C[C@H](O)[C@@H](OCc2ccccc2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H28FNO4/c29-22-12-10-21(11-13-22)27-23-9-5-4-8-20(23)14-15-30(27)28(32)25-16-24(31)26(18-34-25)33-17-19-6-2-1-3-7-19/h1-13,24-27,31H,14-18H2/t24-,25+,26-,27-/m0/s1
InChIKeyVTBFMJQHUDCVEI-XUJYPJAKSA-N
MW461.53 g/mol
LogP4.03
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone (PubChem CID 167111465) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone
PubChem CID167111465
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone
SMILESO=C([C@H]1C[C@H](O)[C@@H](OCc2ccccc2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H28FNO4/c29-22-12-10-21(11-13-22)27-23-9-5-4-8-20(23)14-15-30(27)28(32)25-16-24(31)26(18-34-25)33-17-19-6-2-1-3-7-19/h1-13,24-27,31H,14-18H2/t24-,25+,26-,27-/m0/s1
InChIKeyVTBFMJQHUDCVEI-XUJYPJAKSA-N
XLogP4.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone (CID 167111465) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone is O=C([C@H]1C[C@H](O)[C@@H](OCc2ccccc2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone?
The InChIKey is VTBFMJQHUDCVEI-XUJYPJAKSA-N. The full InChI is InChI=1S/C28H28FNO4/c29-22-12-10-21(11-13-22)27-23-9-5-4-8-20(23)14-15-30(27)28(32)25-16-24(31)26(18-34-25)33-17-19-6-2-1-3-7-19/h1-13,24-27,31H,14-18H2/t24-,25+,26-,27-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone has a molecular weight of 461.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone is sourced from PubChem (CID 167111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).