5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene

C66H61Cl4F6N7O13 — CID 157397513

IUPAC5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene
SMILESCC(Cc1ccccc1)C(=O)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.CCCc1ccccc1.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.O=CO
InChIInChI=1S/C21H21ClN2O3.C13H10ClF3N2O3.C11H5ClF3NO3.C11H11ClN2O2.C9H12.CH2O2/c1-14(13-15-5-3-2-4-6-15)20(26)23-19-16-9-10-24(11-12-25)21(27)17(16)7-8-18(19)22;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;1-2-6-9-7-4-3-5-8-9;2-1-3/h2-10,14,25H,11-13H2,1H3,(H,23,26);1-4,20H,5-6H2,(H,18,22);1-4H,(H,16,18);1-4,15H,5-6,13H2;3-5,7-8H,2,6H2,1H3;1H,(H,2,3)
InChIKeyBMTCOTLSTVJDND-UHFFFAOYSA-N
MW1416.05 g/mol
LogP12.13
Rot. Bonds14

About 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene

5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene (PubChem CID 157397513) has the molecular formula C66H61Cl4F6N7O13 and a molecular weight of 1416.05 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-methyl-3-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;formic acid;propylbenzene.

Molecular Properties

Compound Name5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene
PubChem CID157397513
Molecular FormulaC66H61Cl4F6N7O13
Molecular Weight1416.05 g/mol
Exact Mass1413.30
IUPAC Name5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene
SMILESCC(Cc1ccccc1)C(=O)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.CCCc1ccccc1.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.O=CO
InChIInChI=1S/C21H21ClN2O3.C13H10ClF3N2O3.C11H5ClF3NO3.C11H11ClN2O2.C9H12.CH2O2/c1-14(13-15-5-3-2-4-6-15)20(26)23-19-16-9-10-24(11-12-25)21(27)17(16)7-8-18(19)22;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;1-2-6-9-7-4-3-5-8-9;2-1-3/h2-10,14,25H,11-13H2,1H3,(H,23,26);1-4,20H,5-6H2,(H,18,22);1-4H,(H,16,18);1-4,15H,5-6,13H2;3-5,7-8H,2,6H2,1H3;1H,(H,2,3)
InChIKeyBMTCOTLSTVJDND-UHFFFAOYSA-N
XLogP12.13
TPSA307.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.05
LogP ≤ 512.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene with MolForge

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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-methyl-3-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;formic acid;propylbenzene?
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-methyl-3-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;formic acid;propylbenzene (CID 157397513) is 5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene.
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-methyl-3-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;formic acid;propylbenzene?
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-methyl-3-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;formic acid;propylbenzene is CC(Cc1ccccc1)C(=O)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.CCCc1ccccc1.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.O=CO.
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-methyl-3-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;formic acid;propylbenzene?
The InChIKey is BMTCOTLSTVJDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3.C13H10ClF3N2O3.C11H5ClF3NO3.C11H11ClN2O2.C9H12.CH2O2/c1-14(13-15-5-3-2-4-6-15)20(26)23-19-16-9-10-24(11-12-25)21(27)17(16)7-8-18(19)22;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;1-2-6-9-7-4-3-5-8-9;2-1-3/h2-10,14,25H,11-13H2,1H3,(H,23,26);1-4,20H,5-6H2,(H,18,22);1-4H,(H,16,18);1-4,15H,5-6,13H2;3-5,7-8H,2,6H2,1H3;1H,(H,2,3).
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-methyl-3-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;formic acid;propylbenzene?
5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-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;formic acid;propylbenzene has a molecular weight of 1416.05 g/mol, XLogP of 12.13, 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-methyl-3-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;formic acid;propylbenzene is sourced from PubChem (CID 157397513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).