2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide

C17H25FN2O — CID 86960313

IUPAC2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)CN1CCc2ccc(F)cc2C1C
InChIInChI=1S/C17H25FN2O/c1-3-4-5-9-19-17(21)12-20-10-8-14-6-7-15(18)11-16(14)13(20)2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,21)
InChIKeyBZLZAYBQYBYMTA-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.05
Rot. Bonds6

About 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide

2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide (PubChem CID 86960313) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide.

Molecular Properties

Compound Name2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide
PubChem CID86960313
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)CN1CCc2ccc(F)cc2C1C
InChIInChI=1S/C17H25FN2O/c1-3-4-5-9-19-17(21)12-20-10-8-14-6-7-15(18)11-16(14)13(20)2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,21)
InChIKeyBZLZAYBQYBYMTA-UHFFFAOYSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide?
The IUPAC name of 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide (CID 86960313) is 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide.
What is the SMILES notation for 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide?
The canonical SMILES for 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide is CCCCCNC(=O)CN1CCc2ccc(F)cc2C1C.
What is the InChIKey of 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide?
The InChIKey is BZLZAYBQYBYMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-3-4-5-9-19-17(21)12-20-10-8-14-6-7-15(18)11-16(14)13(20)2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,21).
What are the key properties of 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide?
2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide has a molecular weight of 292.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide is sourced from PubChem (CID 86960313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).