5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen

C65H59Cl4F6N7O13 — CID 158283099

About 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen

5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen (PubChem CID 158283099) has the molecular formula C65H59Cl4F6N7O13 and a molecular weight of 1402.02 g/mol. Its IUPAC name is 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen
• PubChem CID: 158283099
• Molecular Formula: C65H59Cl4F6N7O13
• Molecular Weight: 1402.02 g/mol
• Exact Mass: 1399.28
• IUPAC Name: 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen
• SMILES: CC(C(=O)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12)c1ccccc1.CC(Cc1ccccc1)C(=O)O.Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.O=C(Nc1c(Cl)ccc2c(=O)n(CCO)ccc12)C(F)(F)F.O=C(Nc1c(Cl)ccc2c(=O)occc12)C(F)(F)F.[H][H]
• InChI: InChI=1S/C20H19ClN2O3.C13H10ClF3N2O3.C11H5ClF3NO3.C11H11ClN2O2.C10H12O2.H2/c1-13(14-5-3-2-4-6-14)19(25)22-18-15-9-10-23(11-12-24)20(26)16(15)7-8-17(18)21;14-9-2-1-8-7(3-4-19(5-6-20)11(8)21)10(9)18-12(22)13(15,16)17;12-7-2-1-6-5(3-4-19-9(6)17)8(7)16-10(18)11(13,14)15;12-9-2-1-8-7(10(9)13)3-4-14(5-6-15)11(8)16;1-8(10(11)12)7-9-5-3-2-4-6-9;/h2-10,13,24H,11-12H2,1H3,(H,22,25);1-4,20H,5-6H2,(H,18,22);1-4H,(H,16,18);1-4,15H,5-6,13H2;2-6,8H,7H2,1H3,(H,11,12);1H
• InChIKey: GKLDBDFJAXDHRY-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 307.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1402.02
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen?

The IUPAC name of 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen (CID 158283099) is 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen.

What is the SMILES notation for 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen?

The canonical SMILES for 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen is CC(C(=O)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12)c1ccccc1.CC(Cc1ccccc1)C(=O)O.Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.O=C(Nc1c(Cl)ccc2c(=O)n(CCO)ccc12)C(F)(F)F.O=C(Nc1c(Cl)ccc2c(=O)occc12)C(F)(F)F.[H][H].

What is the InChIKey of 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen?

The InChIKey is GKLDBDFJAXDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3.C13H10ClF3N2O3.C11H5ClF3NO3.C11H11ClN2O2.C10H12O2.H2/c1-13(14-5-3-2-4-6-14)19(25)22-18-15-9-10-23(11-12-24)20(26)16(15)7-8-17(18)21;14-9-2-1-8-7(3-4-19(5-6-20)11(8)21)10(9)18-12(22)13(15,16)17;12-7-2-1-6-5(3-4-19-9(6)17)8(7)16-10(18)11(13,14)15;12-9-2-1-8-7(10(9)13)3-4-14(5-6-15)11(8)16;1-8(10(11)12)7-9-5-3-2-4-6-9;/h2-10,13,24H,11-12H2,1H3,(H,22,25);1-4,20H,5-6H2,(H,18,22);1-4H,(H,16,18);1-4,15H,5-6,13H2;2-6,8H,7H2,1H3,(H,11,12);1H.

What are the key properties of 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen?

5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen has a molecular weight of 1402.02 g/mol, XLogP of 11.91, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen is sourced from PubChem (CID 158283099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).