1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

C79H80ClFN4O13 — CID 159435314

About 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (PubChem CID 159435314) has the molecular formula C79H80ClFN4O13 and a molecular weight of 1347.97 g/mol. Its IUPAC name is 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
• PubChem CID: 159435314
• Molecular Formula: C79H80ClFN4O13
• Molecular Weight: 1347.97 g/mol
• Exact Mass: 1346.54
• IUPAC Name: 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
• SMILES: COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)c(OC)c2c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1.COc1ccc2c(F)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1
• InChI: InChI=1S/C20H20ClNO3.C20H20FNO3.C20H21NO4.C19H19NO3/c2*1-12(2)25-14-7-5-13(6-8-14)18-19(24-4)17-11-15(23-3)9-10-16(17)20(21)22-18;1-12(2)25-14-7-5-13(6-8-14)18-19(24-4)17-11-15(23-3)9-10-16(17)20(22)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18/h2*5-12H,1-4H3;5-12H,1-4H3,(H,21,22);4-12H,1-3H3,(H,20,21)
• InChIKey: LRMUHALIZLQERZ-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 193.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.97
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?

The IUPAC name of 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (CID 159435314) is 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.

What is the SMILES notation for 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?

The canonical SMILES for 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)c(OC)c2c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1.COc1ccc2c(F)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1.

What is the InChIKey of 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?

The InChIKey is LRMUHALIZLQERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3.C20H20FNO3.C20H21NO4.C19H19NO3/c2*1-12(2)25-14-7-5-13(6-8-14)18-19(24-4)17-11-15(23-3)9-10-16(17)20(21)22-18;1-12(2)25-14-7-5-13(6-8-14)18-19(24-4)17-11-15(23-3)9-10-16(17)20(22)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18/h2*5-12H,1-4H3;5-12H,1-4H3,(H,21,22);4-12H,1-3H3,(H,20,21).

What are the key properties of 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?

1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 1347.97 g/mol, XLogP of 18.20, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;1-fluoro-4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 159435314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).