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

C18H19NO — CID 155141140

IUPAC1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C18H19NO/c1-2-18(20)19-12-15-10-6-7-11-16(15)17(13-19)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyWAEFLQLACXYNOT-KRWDZBQOSA-N
MW265.36 g/mol
LogP3.57
Rot. Bonds2

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

1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 155141140) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID155141140
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C18H19NO/c1-2-18(20)19-12-15-10-6-7-11-16(15)17(13-19)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyWAEFLQLACXYNOT-KRWDZBQOSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
N-[4-hydroxy-3-(4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]propanamide
CID 86892668
2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 154727161
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120785642
4-phenyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 142167695
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 155141140) is 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is WAEFLQLACXYNOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO/c1-2-18(20)19-12-15-10-6-7-11-16(15)17(13-19)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 265.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 155141140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).