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

C15H19BFNO3 — CID 176912771

IUPAC2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(c2)CCN(F)C3=O)OC1(C)C
InChIInChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12-10(9-11)7-8-18(17)13(12)19/h5-6,9H,7-8H2,1-4H3
InChIKeyXINSIZMVBFLDLY-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.87
Rot. Bonds1

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

2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 176912771) has the molecular formula C15H19BFNO3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID176912771
Molecular FormulaC15H19BFNO3
Molecular Weight291.13 g/mol
Exact Mass291.14
IUPAC Name2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(c2)CCN(F)C3=O)OC1(C)C
InChIInChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12-10(9-11)7-8-18(17)13(12)19/h5-6,9H,7-8H2,1-4H3
InChIKeyXINSIZMVBFLDLY-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216425
2-(aminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
CID 152791967
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
CID 151501634
CID 163431585
CID 163431585
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one
CID 58354222
7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 145368772

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one (CID 176912771) is 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one is CC1(C)OB(c2ccc3c(c2)CCN(F)C3=O)OC1(C)C.
What is the InChIKey of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is XINSIZMVBFLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12-10(9-11)7-8-18(17)13(12)19/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 291.13 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 176912771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).