2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C28H31FN2O2S — CID 12069669

IUPAC2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSCC2)cc1
InChIInChI=1S/C28H31FN2O2S/c29-23-3-5-24(6-4-23)31-12-11-22-20-25(32)7-10-27(22)28(31)19-21-1-8-26(9-2-21)33-16-13-30-14-17-34-18-15-30/h1-10,20,28,32H,11-19H2
InChIKeyLVKNIVPJJVOYMV-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.31
Rot. Bonds7

About 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 12069669) has the molecular formula C28H31FN2O2S and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID12069669
Molecular FormulaC28H31FN2O2S
Molecular Weight478.63 g/mol
Exact Mass478.21
IUPAC Name2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSCC2)cc1
InChIInChI=1S/C28H31FN2O2S/c29-23-3-5-24(6-4-23)31-12-11-22-20-25(32)7-10-27(22)28(31)19-21-1-8-26(9-2-21)33-16-13-30-14-17-34-18-15-30/h1-10,20,28,32H,11-19H2
InChIKeyLVKNIVPJJVOYMV-UHFFFAOYSA-N
XLogP5.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 12069669) is 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSCC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is LVKNIVPJJVOYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2S/c29-23-3-5-24(6-4-23)31-12-11-22-20-25(32)7-10-27(22)28(31)19-21-1-8-26(9-2-21)33-16-13-30-14-17-34-18-15-30/h1-10,20,28,32H,11-19H2.
What are the key properties of 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 478.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 12069669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).