1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one

C19H21FN2O — CID 109021171

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
SMILESO=C(CCNCc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21FN2O/c20-18-7-5-15(6-8-18)13-21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)14-22/h1-8,21H,9-14H2
InChIKeyBJSPPDKPEBEEGZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.89
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one (PubChem CID 109021171) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
PubChem CID109021171
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
SMILESO=C(CCNCc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21FN2O/c20-18-7-5-15(6-8-18)13-21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)14-22/h1-8,21H,9-14H2
InChIKeyBJSPPDKPEBEEGZ-UHFFFAOYSA-N
XLogP2.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139328
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109097816
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one (CID 109021171) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one is O=C(CCNCc1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one?
The InChIKey is BJSPPDKPEBEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c20-18-7-5-15(6-8-18)13-21-11-9-19(23)22-12-10-16-3-1-2-4-17(16)14-22/h1-8,21H,9-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one has a molecular weight of 312.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one is sourced from PubChem (CID 109021171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).