1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline

C42H37Cl2FN4O9 — CID 159533871

About 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline

1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline (PubChem CID 159533871) has the molecular formula C42H37Cl2FN4O9 and a molecular weight of 831.68 g/mol. Its IUPAC name is 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline.

Molecular Properties

• Compound Name: 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline
• PubChem CID: 159533871
• Molecular Formula: C42H37Cl2FN4O9
• Molecular Weight: 831.68 g/mol
• Exact Mass: 830.19
• IUPAC Name: 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline
• SMILES: COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc(OC)cc2c1.COc1ccc2c(F)nc(OC)cc2c1
• InChI: InChI=1S/C11H10ClNO2.C11H10FNO2.C10H8ClNO2.C10H9NO3/c2*1-14-8-3-4-9-7(5-8)6-10(15-2)13-11(9)12;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13/h2*3-6H,1-2H3;2-5H,1H3,(H,12,13);2-4H,5H2,1H3,(H,12,13)
• InChIKey: MDINVVFVBROCJY-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 175.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.68
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline?

The IUPAC name of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline (CID 159533871) is 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline.

What is the SMILES notation for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline?

The canonical SMILES for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline is COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc(OC)cc2c1.COc1ccc2c(F)nc(OC)cc2c1.

What is the InChIKey of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline?

The InChIKey is MDINVVFVBROCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2.C11H10FNO2.C10H8ClNO2.C10H9NO3/c2*1-14-8-3-4-9-7(5-8)6-10(15-2)13-11(9)12;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13/h2*3-6H,1-2H3;2-5H,1H3,(H,12,13);2-4H,5H2,1H3,(H,12,13).

What are the key properties of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline?

1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline has a molecular weight of 831.68 g/mol, XLogP of 8.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline is sourced from PubChem (CID 159533871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).