[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H18FNO5S — CID 2561732

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C19H18FNO5S/c1-27(24,25)21-11-14-7-3-2-6-13(14)10-17(21)19(23)26-12-18(22)15-8-4-5-9-16(15)20/h2-9,17H,10-12H2,1H3/t17-/m1/s1
InChIKeyFWJAKYPDVORXPP-QGZVFWFLSA-N
MW391.42 g/mol
LogP1.94
Rot. Bonds5

About [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2561732) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2561732
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C19H18FNO5S/c1-27(24,25)21-11-14-7-3-2-6-13(14)10-17(21)19(23)26-12-18(22)15-8-4-5-9-16(15)20/h2-9,17H,10-12H2,1H3/t17-/m1/s1
InChIKeyFWJAKYPDVORXPP-QGZVFWFLSA-N
XLogP1.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2561732) is [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is FWJAKYPDVORXPP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-27(24,25)21-11-14-7-3-2-6-13(14)10-17(21)19(23)26-12-18(22)15-8-4-5-9-16(15)20/h2-9,17H,10-12H2,1H3/t17-/m1/s1.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2561732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).