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

C19H20FNO3S — CID 3241620

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C19H20FNO3S/c20-18-8-4-3-7-17(18)14-25(23,24)12-10-19(22)21-11-9-15-5-1-2-6-16(15)13-21/h1-8H,9-14H2
InChIKeyKODHDUXSEAMGCH-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.72
Rot. Bonds5

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one (PubChem CID 3241620) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
PubChem CID3241620
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C19H20FNO3S/c20-18-8-4-3-7-17(18)14-25(23,24)12-10-19(22)21-11-9-15-5-1-2-6-16(15)13-21/h1-8H,9-14H2
InChIKeyKODHDUXSEAMGCH-UHFFFAOYSA-N
XLogP2.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one (CID 3241620) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one is O=C(CCS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
The InChIKey is KODHDUXSEAMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-18-8-4-3-7-17(18)14-25(23,24)12-10-19(22)21-11-9-15-5-1-2-6-16(15)13-21/h1-8H,9-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one has a molecular weight of 361.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-fluorophenyl)methylsulfonyl]propan-1-one is sourced from PubChem (CID 3241620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).