1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline

C17H13ClFNO2 — CID 86683187

IUPAC1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1
InChIInChI=1S/C17H13ClFNO2/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/h3-9H,1-2H3
InChIKeyQCTAQGRFLRJVNL-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.71
Rot. Bonds3

About 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline

1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline (PubChem CID 86683187) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
PubChem CID86683187
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1
InChIInChI=1S/C17H13ClFNO2/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/h3-9H,1-2H3
InChIKeyQCTAQGRFLRJVNL-UHFFFAOYSA-N
XLogP4.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline?
The IUPAC name of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline (CID 86683187) is 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline.
What is the SMILES notation for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline?
The canonical SMILES for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline is COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1.
What is the InChIKey of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline?
The InChIKey is QCTAQGRFLRJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/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/h3-9H,1-2H3.
What are the key properties of 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline?
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline has a molecular weight of 317.75 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline is sourced from PubChem (CID 86683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).