4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one

C15H18BF2NO3 — CID 166092819

IUPAC4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)CNC3=O)OC1(C)C
InChIInChI=1S/C15H18BF2NO3/c1-13(2)14(3,4)22-16(21-13)9-5-6-10-11(7-9)15(17,18)8-19-12(10)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyXYUVXMLVYWCPCM-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.82
Rot. Bonds1

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

4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one (PubChem CID 166092819) has the molecular formula C15H18BF2NO3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
PubChem CID166092819
Molecular FormulaC15H18BF2NO3
Molecular Weight309.12 g/mol
Exact Mass309.13
IUPAC Name4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)CNC3=O)OC1(C)C
InChIInChI=1S/C15H18BF2NO3/c1-13(2)14(3,4)22-16(21-13)9-5-6-10-11(7-9)15(17,18)8-19-12(10)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyXYUVXMLVYWCPCM-UHFFFAOYSA-N
XLogP1.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 171660351
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 67554786
2-(4,4-difluoro-2,3-dihydrochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162341356
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
2-chloro-1-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]ethanone
CID 140831149

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one (CID 166092819) is 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one is CC1(C)OB(c2ccc3c(c2)C(F)(F)CNC3=O)OC1(C)C.
What is the InChIKey of 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is XYUVXMLVYWCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF2NO3/c1-13(2)14(3,4)22-16(21-13)9-5-6-10-11(7-9)15(17,18)8-19-12(10)20/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 309.12 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 166092819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).