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

C25H24FNO — CID 92768196

IUPAC(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2ccccc2[C@H]1c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H24FNO/c1-2-20(18-10-4-3-5-11-18)25(28)27-17-16-19-12-6-7-13-21(19)24(27)22-14-8-9-15-23(22)26/h3-15,20,24H,2,16-17H2,1H3/t20-,24-/m0/s1
InChIKeyUDTRSSQDBZBHET-RDPSFJRHSA-N
MW373.47 g/mol
LogP5.49
Rot. Bonds4

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

(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (PubChem CID 92768196) has the molecular formula C25H24FNO and a molecular weight of 373.47 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
PubChem CID92768196
Molecular FormulaC25H24FNO
Molecular Weight373.47 g/mol
Exact Mass373.18
IUPAC Name(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2ccccc2[C@H]1c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H24FNO/c1-2-20(18-10-4-3-5-11-18)25(28)27-17-16-19-12-6-7-13-21(19)24(27)22-14-8-9-15-23(22)26/h3-15,20,24H,2,16-17H2,1H3/t20-,24-/m0/s1
InChIKeyUDTRSSQDBZBHET-RDPSFJRHSA-N
XLogP5.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 93114946
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760227
(2S)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760228
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818859

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (CID 92768196) is (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCc2ccccc2[C@H]1c1ccccc1F)c1ccccc1.
What is the InChIKey of (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The InChIKey is UDTRSSQDBZBHET-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H24FNO/c1-2-20(18-10-4-3-5-11-18)25(28)27-17-16-19-12-6-7-13-21(19)24(27)22-14-8-9-15-23(22)26/h3-15,20,24H,2,16-17H2,1H3/t20-,24-/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one has a molecular weight of 373.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92768196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).