7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline

C16H24FNO2S — CID 84586883

IUPAC7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCCS(=O)(=O)C(C)C
InChIInChI=1S/C16H24FNO2S/c1-12(2)21(19,20)10-4-8-18-9-7-14-5-6-15(17)11-16(14)13(18)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyJYXYXUNAOYDILX-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.96
Rot. Bonds5

About 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline

7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 84586883) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID84586883
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCCS(=O)(=O)C(C)C
InChIInChI=1S/C16H24FNO2S/c1-12(2)21(19,20)10-4-8-18-9-7-14-5-6-15(17)11-16(14)13(18)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyJYXYXUNAOYDILX-UHFFFAOYSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline (CID 84586883) is 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline is CC1c2cc(F)ccc2CCN1CCCS(=O)(=O)C(C)C.
What is the InChIKey of 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JYXYXUNAOYDILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-12(2)21(19,20)10-4-8-18-9-7-14-5-6-15(17)11-16(14)13(18)3/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline?
7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-2-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 84586883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).