(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone

C16H14BrFN2O — CID 114523295

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
SMILESNc1cccc2c1CN(C(=O)c1cc(F)cc(Br)c1)CC2
InChIInChI=1S/C16H14BrFN2O/c17-12-6-11(7-13(18)8-12)16(21)20-5-4-10-2-1-3-15(19)14(10)9-20/h1-3,6-8H,4-5,9,19H2
InChIKeyUMAIWPAEWGNLEU-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.37
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone (PubChem CID 114523295) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
PubChem CID114523295
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
SMILESNc1cccc2c1CN(C(=O)c1cc(F)cc(Br)c1)CC2
InChIInChI=1S/C16H14BrFN2O/c17-12-6-11(7-13(18)8-12)16(21)20-5-4-10-2-1-3-15(19)14(10)9-20/h1-3,6-8H,4-5,9,19H2
InChIKeyUMAIWPAEWGNLEU-UHFFFAOYSA-N
XLogP3.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.37
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

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-fluorophenyl)methanone
CID 107956315
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 107730011
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-chlorophenyl)methanone
CID 114522724
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone (CID 114523295) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone is Nc1cccc2c1CN(C(=O)c1cc(F)cc(Br)c1)CC2.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone?
The InChIKey is UMAIWPAEWGNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-12-6-11(7-13(18)8-12)16(21)20-5-4-10-2-1-3-15(19)14(10)9-20/h1-3,6-8H,4-5,9,19H2.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone has a molecular weight of 349.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone is sourced from PubChem (CID 114523295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).