1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

C54H50ClF5N4O7 — CID 167498243

About 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (PubChem CID 167498243) has the molecular formula C54H50ClF5N4O7 and a molecular weight of 997.46 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
• PubChem CID: 167498243
• Molecular Formula: C54H50ClF5N4O7
• Molecular Weight: 997.46 g/mol
• Exact Mass: 996.33
• IUPAC Name: 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
• SMILES: C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCC(C(=O)O)CC1.Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(F)(F)F)ccc12.Fc1ccc(C2=CNCCC2)cc1
• InChI: InChI=1S/C24H22ClFN2O5.C19H16F3NO2.C11H12FN/c1-13(23(30)28-8-6-14(7-9-28)24(31)32)33-16-3-5-17-19(11-16)22(29)27-12-20(17)18-4-2-15(26)10-21(18)25;1-11-5-3-4-6-14(11)17-10-23-18(24)16-9-13(7-8-15(16)17)25-12(2)19(20,21)22;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h2-5,10-14H,6-9H2,1H3,(H,27,29)(H,31,32);3-10,12H,1-2H3,(H,23,24);3-6,8,13H,1-2,7H2/t13-;;/m1../s1
• InChIKey: WEIFEXLJNNBKPU-FFXKMJQXSA-N
• XLogP: 11.46
• TPSA: 153.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.46
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?

The IUPAC name of 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (CID 167498243) is 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.

What is the SMILES notation for 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?

The canonical SMILES for 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCC(C(=O)O)CC1.Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(F)(F)F)ccc12.Fc1ccc(C2=CNCCC2)cc1.

What is the InChIKey of 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?

The InChIKey is WEIFEXLJNNBKPU-FFXKMJQXSA-N. The full InChI is InChI=1S/C24H22ClFN2O5.C19H16F3NO2.C11H12FN/c1-13(23(30)28-8-6-14(7-9-28)24(31)32)33-16-3-5-17-19(11-16)22(29)27-12-20(17)18-4-2-15(26)10-21(18)25;1-11-5-3-4-6-14(11)17-10-23-18(24)16-9-13(7-8-15(16)17)25-12(2)19(20,21)22;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h2-5,10-14H,6-9H2,1H3,(H,27,29)(H,31,32);3-10,12H,1-2H3,(H,23,24);3-6,8,13H,1-2,7H2/t13-;;/m1../s1.

What are the key properties of 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?

1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one has a molecular weight of 997.46 g/mol, XLogP of 11.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 167498243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).