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

C21H24FNO — CID 71567974

IUPAC1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccccc1F
InChIInChI=1S/C21H24FNO/c1-2-3-9-17(24)15-21-18-10-5-4-8-16(18)13-14-23(21)20-12-7-6-11-19(20)22/h4-8,10-12,21H,2-3,9,13-15H2,1H3
InChIKeyQSLGXTYDSKMOBE-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.08
Rot. Bonds6

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

1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (PubChem CID 71567974) has the molecular formula C21H24FNO and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
PubChem CID71567974
Molecular FormulaC21H24FNO
Molecular Weight325.43 g/mol
Exact Mass325.18
IUPAC Name1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccccc1F
InChIInChI=1S/C21H24FNO/c1-2-3-9-17(24)15-21-18-10-5-4-8-16(18)13-14-23(21)20-12-7-6-11-19(20)22/h4-8,10-12,21H,2-3,9,13-15H2,1H3
InChIKeyQSLGXTYDSKMOBE-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The IUPAC name of 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (CID 71567974) is 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The canonical SMILES for 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is CCCCC(=O)CC1c2ccccc2CCN1c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The InChIKey is QSLGXTYDSKMOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO/c1-2-3-9-17(24)15-21-18-10-5-4-8-16(18)13-14-23(21)20-12-7-6-11-19(20)22/h4-8,10-12,21H,2-3,9,13-15H2,1H3.
What are the key properties of 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one has a molecular weight of 325.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is sourced from PubChem (CID 71567974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).