2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol

C26H30FN3O4S — CID 134372605

About 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol

2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol (PubChem CID 134372605) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol.

Molecular Properties

• Compound Name: 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol
• PubChem CID: 134372605
• Molecular Formula: C26H30FN3O4S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol
• SMILES: C[C@]1(CC(O)Nc2nccs2)NCCc2cc(OCC3CCCO3)c(Oc3cccc(F)c3)cc21
• InChI: InChI=1S/C26H30FN3O4S/c1-26(15-24(31)30-25-28-9-11-35-25)21-14-23(34-19-5-2-4-18(27)13-19)22(12-17(21)7-8-29-26)33-16-20-6-3-10-32-20/h2,4-5,9,11-14,20,24,29,31H,3,6-8,10,15-16H2,1H3,(H,28,30)/t20?,24?,26-/m1/s1
• InChIKey: AUVVDEIIPKSNRX-IREOKEETSA-N
• XLogP: 4.81
• TPSA: 84.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol?

The IUPAC name of 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol (CID 134372605) is 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol.

What is the SMILES notation for 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol?

The canonical SMILES for 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol is C[C@]1(CC(O)Nc2nccs2)NCCc2cc(OCC3CCCO3)c(Oc3cccc(F)c3)cc21.

What is the InChIKey of 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol?

The InChIKey is AUVVDEIIPKSNRX-IREOKEETSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-26(15-24(31)30-25-28-9-11-35-25)21-14-23(34-19-5-2-4-18(27)13-19)22(12-17(21)7-8-29-26)33-16-20-6-3-10-32-20/h2,4-5,9,11-14,20,24,29,31H,3,6-8,10,15-16H2,1H3,(H,28,30)/t20?,24?,26-/m1/s1.

What are the key properties of 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol?

2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol has a molecular weight of 499.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol is sourced from PubChem (CID 134372605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).