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

C17H18BBrFNO2 — CID 171110173

IUPAC7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline
SMILESCC1(C)OB(C(F)=Cc2nccc3ccc(Br)cc23)OC1(C)C
InChIInChI=1S/C17H18BBrFNO2/c1-16(2)17(3,4)23-18(22-16)15(20)10-14-13-9-12(19)6-5-11(13)7-8-21-14/h5-10H,1-4H3
InChIKeyJXQAHVCOHIEQOC-UHFFFAOYSA-N
MW378.05 g/mol
LogP4.94
Rot. Bonds2

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

7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline (PubChem CID 171110173) has the molecular formula C17H18BBrFNO2 and a molecular weight of 378.05 g/mol. Its IUPAC name is 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline.

Molecular Properties

Compound Name7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline
PubChem CID171110173
Molecular FormulaC17H18BBrFNO2
Molecular Weight378.05 g/mol
Exact Mass377.06
IUPAC Name7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline
SMILESCC1(C)OB(C(F)=Cc2nccc3ccc(Br)cc23)OC1(C)C
InChIInChI=1S/C17H18BBrFNO2/c1-16(2)17(3,4)23-18(22-16)15(20)10-14-13-9-12(19)6-5-11(13)7-8-21-14/h5-10H,1-4H3
InChIKeyJXQAHVCOHIEQOC-UHFFFAOYSA-N
XLogP4.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.05
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline with MolForge

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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-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline?
The IUPAC name of 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline (CID 171110173) is 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline.
What is the SMILES notation for 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline?
The canonical SMILES for 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline is CC1(C)OB(C(F)=Cc2nccc3ccc(Br)cc23)OC1(C)C.
What is the InChIKey of 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline?
The InChIKey is JXQAHVCOHIEQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BBrFNO2/c1-16(2)17(3,4)23-18(22-16)15(20)10-14-13-9-12(19)6-5-11(13)7-8-21-14/h5-10H,1-4H3.
What are the key properties of 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline?
7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline has a molecular weight of 378.05 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]isoquinoline is sourced from PubChem (CID 171110173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).