8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one

C17H23BFNO3 — CID 171660351

IUPAC8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C17H23BFNO3/c1-15(2)9-20-14(21)13-11(15)7-10(8-12(13)19)18-22-16(3,4)17(5,6)23-18/h7-8H,9H2,1-6H3,(H,20,21)
InChIKeyIGVSBNXOYRTSPK-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.15
Rot. Bonds1

About 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one

8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one (PubChem CID 171660351) has the molecular formula C17H23BFNO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
PubChem CID171660351
Molecular FormulaC17H23BFNO3
Molecular Weight319.19 g/mol
Exact Mass319.18
IUPAC Name8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C17H23BFNO3/c1-15(2)9-20-14(21)13-11(15)7-10(8-12(13)19)18-22-16(3,4)17(5,6)23-18/h7-8H,9H2,1-6H3,(H,20,21)
InChIKeyIGVSBNXOYRTSPK-UHFFFAOYSA-N
XLogP2.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one with MolForge

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Related Compounds

4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one
CID 167720398
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 56776716
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206397
ethane;8-fluoro-6-methylspiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 171659982
4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
CID 118995345
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one (CID 171660351) is 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is IGVSBNXOYRTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFNO3/c1-15(2)9-20-14(21)13-11(15)7-10(8-12(13)19)18-22-16(3,4)17(5,6)23-18/h7-8H,9H2,1-6H3,(H,20,21).
What are the key properties of 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 319.19 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 171660351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).