1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one

C18H19FN2O — CID 109024492

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19FN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2
InChIKeyZZZXMMPBWSMYTI-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.21
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one (PubChem CID 109024492) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
PubChem CID109024492
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19FN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2
InChIKeyZZZXMMPBWSMYTI-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494
1-(2,3-dihydroindol-1-yl)-3-(3-fluoroanilino)propan-1-one
CID 109034782
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one (CID 109024492) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one is O=C(CCNc1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one?
The InChIKey is ZZZXMMPBWSMYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one has a molecular weight of 298.36 g/mol, XLogP of 3.21, 4 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-(3-fluoroanilino)propan-1-one is sourced from PubChem (CID 109024492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).