(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one

C18H18F2N2O — CID 75429802

IUPAC(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C18H18F2N2O/c19-15-6-7-16(20)14-11-22(9-8-13(14)15)18(23)17(21)10-12-4-2-1-3-5-12/h1-7,17H,8-11,21H2/t17-/m0/s1
InChIKeyRUKUZHBSAQEXLX-KRWDZBQOSA-N
MW316.35 g/mol
LogP2.42
Rot. Bonds3

About (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one

(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (PubChem CID 75429802) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
PubChem CID75429802
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C18H18F2N2O/c19-15-6-7-16(20)14-11-22(9-8-13(14)15)18(23)17(21)10-12-4-2-1-3-5-12/h1-7,17H,8-11,21H2/t17-/m0/s1
InChIKeyRUKUZHBSAQEXLX-KRWDZBQOSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
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(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
(2S)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 56745050
N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 23650840
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (CID 75429802) is (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The InChIKey is RUKUZHBSAQEXLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F2N2O/c19-15-6-7-16(20)14-11-22(9-8-13(14)15)18(23)17(21)10-12-4-2-1-3-5-12/h1-7,17H,8-11,21H2/t17-/m0/s1.
What are the key properties of (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one has a molecular weight of 316.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 75429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).