1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone

C17H17FN2O — CID 114523285

IUPAC1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
SMILESNc1cccc2c1CN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C17H17FN2O/c18-14-5-1-3-12(9-14)10-17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,10-11,19H2
InChIKeyGBJLJNWLKHQEDH-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.54
Rot. Bonds2

About 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 114523285) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
PubChem CID114523285
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
SMILESNc1cccc2c1CN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C17H17FN2O/c18-14-5-1-3-12(9-14)10-17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,10-11,19H2
InChIKeyGBJLJNWLKHQEDH-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
4-[2-(3-fluorophenyl)acetyl]-1-methylpiperazin-2-one
CID 110708115
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216
1-(2-ethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(3-fluorophenyl)ethanone
CID 91917834
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-[(3-fluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370224
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone (CID 114523285) is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone is Nc1cccc2c1CN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is GBJLJNWLKHQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-14-5-1-3-12(9-14)10-17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,10-11,19H2.
What are the key properties of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone?
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 284.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 114523285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).