7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline

C18H20BBrFNO2 — CID 171112818

IUPAC7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1nccc2ccc(Br)cc12
InChIInChI=1S/C18H20BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)15-14-10-13(20)7-6-12(14)8-9-22-15/h6-10H,1-5H3
InChIKeyIKBQMYURYQGLLH-UHFFFAOYSA-N
MW392.08 g/mol
LogP5.33
Rot. Bonds2

About 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline

7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline (PubChem CID 171112818) has the molecular formula C18H20BBrFNO2 and a molecular weight of 392.08 g/mol. Its IUPAC name is 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline.

Molecular Properties

Compound Name7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline
PubChem CID171112818
Molecular FormulaC18H20BBrFNO2
Molecular Weight392.08 g/mol
Exact Mass391.08
IUPAC Name7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1nccc2ccc(Br)cc12
InChIInChI=1S/C18H20BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)15-14-10-13(20)7-6-12(14)8-9-22-15/h6-10H,1-5H3
InChIKeyIKBQMYURYQGLLH-UHFFFAOYSA-N
XLogP5.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.08
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-[9-bromo-11H-pyrrolo[2,1-b] [3]benzazepin-11-ylidene]piperidine
CID 13141182
6-Bromoisoquinoline
CID 313681
4-Bromo-1-methylisoquinoline
CID 613570
9-Bromo-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine
CID 13141185
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 10848590
7-Bromoisoquinoline
CID 12257441
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16217784
8-Quinolineboronic acid pinacol ester
CID 17750280
5-Bromo-3-methylisoquinoline
CID 21816168
5-Bromo-1-methylisoquinoline
CID 58093511
6-Bromo-1-methylisoquinoline
CID 74889121

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline?
The IUPAC name of 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline (CID 171112818) is 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline.
What is the SMILES notation for 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline?
The canonical SMILES for 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1nccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline?
The InChIKey is IKBQMYURYQGLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BBrFNO2/c1-11(16(21)19-23-17(2,3)18(4,5)24-19)15-14-10-13(20)7-6-12(14)8-9-22-15/h6-10H,1-5H3.
What are the key properties of 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline?
7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline has a molecular weight of 392.08 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]isoquinoline is sourced from PubChem (CID 171112818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).