2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C28H29FN2O7S — CID 66879432

IUPAC2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN2O7S/c29-21-1-3-22(4-2-21)38-23-5-8-25(9-6-23)39(34,35)31-12-11-20-19-24(7-10-26(20)27(31)28(32)33)37-18-15-30-13-16-36-17-14-30/h1-10,19,27H,11-18H2,(H,32,33)
InChIKeyRQQCLAWKPJEETG-UHFFFAOYSA-N
MW556.61 g/mol
LogP3.70
Rot. Bonds9

About 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66879432) has the molecular formula C28H29FN2O7S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID66879432
Molecular FormulaC28H29FN2O7S
Molecular Weight556.61 g/mol
Exact Mass556.17
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN2O7S/c29-21-1-3-22(4-2-21)38-23-5-8-25(9-6-23)39(34,35)31-12-11-20-19-24(7-10-26(20)27(31)28(32)33)37-18-15-30-13-16-36-17-14-30/h1-10,19,27H,11-18H2,(H,32,33)
InChIKeyRQQCLAWKPJEETG-UHFFFAOYSA-N
XLogP3.70
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid 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-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66879432) is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is RQQCLAWKPJEETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O7S/c29-21-1-3-22(4-2-21)38-23-5-8-25(9-6-23)39(34,35)31-12-11-20-19-24(7-10-26(20)27(31)28(32)33)37-18-15-30-13-16-36-17-14-30/h1-10,19,27H,11-18H2,(H,32,33).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66879432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).