1-fluoro-4-methoxyisoquinoline

C10H8FNO — CID 70979100

IUPAC1-fluoro-4-methoxyisoquinoline
SMILESCOc1cnc(F)c2ccccc12
InChIInChI=1S/C10H8FNO/c1-13-9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyGIPCVHUYMTUPFF-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.38
Rot. Bonds1

About 1-fluoro-4-methoxyisoquinoline

1-fluoro-4-methoxyisoquinoline (PubChem CID 70979100) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-fluoro-4-methoxyisoquinoline.

Molecular Properties

Compound Name1-fluoro-4-methoxyisoquinoline
PubChem CID70979100
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-fluoro-4-methoxyisoquinoline
SMILESCOc1cnc(F)c2ccccc12
InChIInChI=1S/C10H8FNO/c1-13-9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyGIPCVHUYMTUPFF-UHFFFAOYSA-N
XLogP2.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-4-methoxyisoquinoline?
The IUPAC name of 1-fluoro-4-methoxyisoquinoline (CID 70979100) is 1-fluoro-4-methoxyisoquinoline.
What is the SMILES notation for 1-fluoro-4-methoxyisoquinoline?
The canonical SMILES for 1-fluoro-4-methoxyisoquinoline is COc1cnc(F)c2ccccc12.
What is the InChIKey of 1-fluoro-4-methoxyisoquinoline?
The InChIKey is GIPCVHUYMTUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-13-9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of 1-fluoro-4-methoxyisoquinoline?
1-fluoro-4-methoxyisoquinoline has a molecular weight of 177.18 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methoxyisoquinoline is sourced from PubChem (CID 70979100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).