[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone

C28H22FNO — CID 92773135

IUPAC[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2[C@H]1c1ccccc1F
InChIInChI=1S/C28H22FNO/c29-26-13-7-6-12-25(26)27-24-11-5-4-10-22(24)18-19-30(27)28(31)23-16-14-21(15-17-23)20-8-2-1-3-9-20/h1-17,27H,18-19H2/t27-/m0/s1
InChIKeyCTTYZNNPYIYLGM-MHZLTWQESA-N
MW407.49 g/mol
LogP6.28
Rot. Bonds3

About [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone

[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone (PubChem CID 92773135) has the molecular formula C28H22FNO and a molecular weight of 407.49 g/mol. Its IUPAC name is [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
PubChem CID92773135
Molecular FormulaC28H22FNO
Molecular Weight407.49 g/mol
Exact Mass407.17
IUPAC Name[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2[C@H]1c1ccccc1F
InChIInChI=1S/C28H22FNO/c29-26-13-7-6-12-25(26)27-24-11-5-4-10-22(24)18-19-30(27)28(31)23-16-14-21(15-17-23)20-8-2-1-3-9-20/h1-17,27H,18-19H2/t27-/m0/s1
InChIKeyCTTYZNNPYIYLGM-MHZLTWQESA-N
XLogP6.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818859
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818858
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone (CID 92773135) is [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc2[C@H]1c1ccccc1F.
What is the InChIKey of [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone?
The InChIKey is CTTYZNNPYIYLGM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H22FNO/c29-26-13-7-6-12-25(26)27-24-11-5-4-10-22(24)18-19-30(27)28(31)23-16-14-21(15-17-23)20-8-2-1-3-9-20/h1-17,27H,18-19H2/t27-/m0/s1.
What are the key properties of [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone?
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone has a molecular weight of 407.49 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 92773135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).