8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C16H19BFNO3 — CID 171532591

IUPAC8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1cc2cccc(F)c2c(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)14-13-10(7-6-8-11(13)18)9-12(19-14)20-5/h6-9H,1-5H3
InChIKeyHIZGIMPCCARCFV-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.68
Rot. Bonds2

About 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 171532591) has the molecular formula C16H19BFNO3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID171532591
Molecular FormulaC16H19BFNO3
Molecular Weight303.14 g/mol
Exact Mass303.14
IUPAC Name8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1cc2cccc(F)c2c(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)14-13-10(7-6-8-11(13)18)9-12(19-14)20-5/h6-9H,1-5H3
InChIKeyHIZGIMPCCARCFV-UHFFFAOYSA-N
XLogP2.68
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 171532591) is 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is COc1cc2cccc(F)c2c(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is HIZGIMPCCARCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)14-13-10(7-6-8-11(13)18)9-12(19-14)20-5/h6-9H,1-5H3.
What are the key properties of 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 303.14 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 171532591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).