1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one

C55H52ClF3N4O8 — CID 158671516

About 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one

1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one (PubChem CID 158671516) has the molecular formula C55H52ClF3N4O8 and a molecular weight of 989.49 g/mol. Its IUPAC name is 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
• PubChem CID: 158671516
• Molecular Formula: C55H52ClF3N4O8
• Molecular Weight: 989.49 g/mol
• Exact Mass: 988.34
• IUPAC Name: 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
• SMILES: CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C#N)cc1F.COc1ccc2c(=O)[nH]c(-c3ccc(OC)c(F)c3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1
• InChI: InChI=1S/C17H13ClFNO2.C17H14FNO3.C13H19NO2.C8H6FNO/c1-21-12-4-5-13-11(7-12)9-15(20-17(13)18)10-3-6-16(22-2)14(19)8-10;1-21-12-4-5-13-11(7-12)9-15(19-17(13)20)10-3-6-16(22-2)14(18)8-10;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-11-8-3-2-6(5-10)4-7(8)9/h3-9H,1-2H3;3-9H,1-2H3,(H,19,20);7-9H,5-6H2,1-4H3;2-4H,1H3
• InChIKey: IDZXQQIIMOUHRP-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 145.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.49
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one?

The IUPAC name of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one (CID 158671516) is 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one.

What is the SMILES notation for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one?

The canonical SMILES for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C#N)cc1F.COc1ccc2c(=O)[nH]c(-c3ccc(OC)c(F)c3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1.

What is the InChIKey of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one?

The InChIKey is IDZXQQIIMOUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2.C17H14FNO3.C13H19NO2.C8H6FNO/c1-21-12-4-5-13-11(7-12)9-15(20-17(13)18)10-3-6-16(22-2)14(19)8-10;1-21-12-4-5-13-11(7-12)9-15(19-17(13)20)10-3-6-16(22-2)14(18)8-10;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-11-8-3-2-6(5-10)4-7(8)9/h3-9H,1-2H3;3-9H,1-2H3,(H,19,20);7-9H,5-6H2,1-4H3;2-4H,1H3.

What are the key properties of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one?

1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 989.49 g/mol, XLogP of 12.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158671516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).