2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C27H29FN2O2S — CID 12069674

IUPAC2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSC2)cc1
InChIInChI=1S/C27H29FN2O2S/c28-22-3-5-23(6-4-22)30-12-11-21-18-24(31)7-10-26(21)27(30)17-20-1-8-25(9-2-20)32-15-13-29-14-16-33-19-29/h1-10,18,27,31H,11-17,19H2
InChIKeyKASWXSJZXBLGGB-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 12069674) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID12069674
Molecular FormulaC27H29FN2O2S
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Name2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSC2)cc1
InChIInChI=1S/C27H29FN2O2S/c28-22-3-5-23(6-4-22)30-12-11-21-18-24(31)7-10-26(21)27(30)17-20-1-8-25(9-2-20)32-15-13-29-14-16-33-19-29/h1-10,18,27,31H,11-17,19H2
InChIKeyKASWXSJZXBLGGB-UHFFFAOYSA-N
XLogP5.26
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.26
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-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 12069674) is 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCSC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is KASWXSJZXBLGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2S/c28-22-3-5-23(6-4-22)30-12-11-21-18-24(31)7-10-26(21)27(30)17-20-1-8-25(9-2-20)32-15-13-29-14-16-33-19-29/h1-10,18,27,31H,11-17,19H2.
What are the key properties of 2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[[4-[2-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 464.61 g/mol, XLogP of 5.26, 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-(1,3-thiazolidin-3-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 12069674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).