2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride

C17H18ClFN2O — CID 86784325

IUPAC2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCc2ccc(F)cc2C1)c1ccccc1
InChIInChI=1S/C17H17FN2O.ClH/c18-15-7-6-12-8-9-20(11-14(12)10-15)17(21)16(19)13-4-2-1-3-5-13;/h1-7,10,16H,8-9,11,19H2;1H
InChIKeyODEVHTSBFQVEJA-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.83
Rot. Bonds2

About 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride

2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride (PubChem CID 86784325) has the molecular formula C17H18ClFN2O and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
PubChem CID86784325
Molecular FormulaC17H18ClFN2O
Molecular Weight320.80 g/mol
Exact Mass320.11
IUPAC Name2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCc2ccc(F)cc2C1)c1ccccc1
InChIInChI=1S/C17H17FN2O.ClH/c18-15-7-6-12-8-9-20(11-14(12)10-15)17(21)16(19)13-4-2-1-3-5-13;/h1-7,10,16H,8-9,11,19H2;1H
InChIKeyODEVHTSBFQVEJA-UHFFFAOYSA-N
XLogP2.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
N-[1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 166180934
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
CID 84597684
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119877493
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
(2R)-2-amino-1-[3-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-phenylethanone
CID 138045887

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride?
The IUPAC name of 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride (CID 86784325) is 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride is Cl.NC(C(=O)N1CCc2ccc(F)cc2C1)c1ccccc1.
What is the InChIKey of 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride?
The InChIKey is ODEVHTSBFQVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O.ClH/c18-15-7-6-12-8-9-20(11-14(12)10-15)17(21)16(19)13-4-2-1-3-5-13;/h1-7,10,16H,8-9,11,19H2;1H.
What are the key properties of 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride?
2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride has a molecular weight of 320.80 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride is sourced from PubChem (CID 86784325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).