2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

C29H32FN3O4S — CID 98183974

About 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 98183974) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 98183974
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NC[C@H]4CCCO4)cs3)cc2[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C29H32FN3O4S/c1-18(2)29(35)33-11-10-19-8-9-22(14-24(19)27(33)20-5-3-6-21(30)13-20)37-16-26-32-25(17-38-26)28(34)31-15-23-7-4-12-36-23/h3,5-6,8-9,13-14,17-18,23,27H,4,7,10-12,15-16H2,1-2H3,(H,31,34)/t23-,27-/m1/s1
• InChIKey: HGGYKSNRYHDJRM-YIXXDRMTSA-N
• XLogP: 4.90
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 98183974) is 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NC[C@H]4CCCO4)cs3)cc2[C@H]1c1cccc(F)c1.

What is the InChIKey of 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is HGGYKSNRYHDJRM-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-18(2)29(35)33-11-10-19-8-9-22(14-24(19)27(33)20-5-3-6-21(30)13-20)37-16-26-32-25(17-38-26)28(34)31-15-23-7-4-12-36-23/h3,5-6,8-9,13-14,17-18,23,27H,4,7,10-12,15-16H2,1-2H3,(H,31,34)/t23-,27-/m1/s1.

What are the key properties of 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98183974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).