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

C15H22FNO2S — CID 71977183

IUPAC7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCS(=O)(=O)C(C)C
InChIInChI=1S/C15H22FNO2S/c1-11(2)20(18,19)9-8-17-7-6-13-4-5-14(16)10-15(13)12(17)3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyMLVARJOOFCDIMR-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.57
Rot. Bonds4

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

7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 71977183) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID71977183
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1CCS(=O)(=O)C(C)C
InChIInChI=1S/C15H22FNO2S/c1-11(2)20(18,19)9-8-17-7-6-13-4-5-14(16)10-15(13)12(17)3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyMLVARJOOFCDIMR-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.57
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-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (CID 71977183) is 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is CC1c2cc(F)ccc2CCN1CCS(=O)(=O)C(C)C.
What is the InChIKey of 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MLVARJOOFCDIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11(2)20(18,19)9-8-17-7-6-13-4-5-14(16)10-15(13)12(17)3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
7-fluoro-1-methyl-2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 299.41 g/mol, XLogP of 2.57, 4 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-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71977183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).