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

C18H19BrN2O — CID 119312746

IUPAC(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C18H19BrN2O/c19-16-8-4-7-14-12-21(10-9-15(14)16)18(22)17(20)11-13-5-2-1-3-6-13/h1-8,17H,9-12,20H2/t17-/m0/s1
InChIKeyCVFFUPQDXIZDQS-KRWDZBQOSA-N
MW359.27 g/mol
LogP2.90
Rot. Bonds3

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

(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (PubChem CID 119312746) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
PubChem CID119312746
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C18H19BrN2O/c19-16-8-4-7-14-12-21(10-9-15(14)16)18(22)17(20)11-13-5-2-1-3-6-13/h1-8,17H,9-12,20H2/t17-/m0/s1
InChIKeyCVFFUPQDXIZDQS-KRWDZBQOSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 75429802
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 23650840
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619212
(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119327932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (CID 119312746) is (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCc2c(Br)cccc2C1.
What is the InChIKey of (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The InChIKey is CVFFUPQDXIZDQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BrN2O/c19-16-8-4-7-14-12-21(10-9-15(14)16)18(22)17(20)11-13-5-2-1-3-6-13/h1-8,17H,9-12,20H2/t17-/m0/s1.
What are the key properties of (2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one has a molecular weight of 359.27 g/mol, XLogP of 2.90, 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-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 119312746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).