2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C21H22BNO3 — CID 178177098

IUPAC2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3ccn(-c4ccccc4)c(=O)c3c2)OC1(C)C
InChIInChI=1S/C21H22BNO3/c1-20(2)21(3,4)26-22(25-20)16-11-10-15-12-13-23(19(24)18(15)14-16)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyMJLCAZGZPVPVGJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.29
Rot. Bonds2

About 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 178177098) has the molecular formula C21H22BNO3 and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID178177098
Molecular FormulaC21H22BNO3
Molecular Weight347.22 g/mol
Exact Mass347.17
IUPAC Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3ccn(-c4ccccc4)c(=O)c3c2)OC1(C)C
InChIInChI=1S/C21H22BNO3/c1-20(2)21(3,4)26-22(25-20)16-11-10-15-12-13-23(19(24)18(15)14-16)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyMJLCAZGZPVPVGJ-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
CID 178177222
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole
CID 146776858
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
7-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 140743556
4-fluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-one
CID 172592703
8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g]indole
CID 142723578
10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 140808006
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145257430
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
5-naphthalen-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
CID 145318504

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 178177098) is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CC1(C)OB(c2ccc3ccn(-c4ccccc4)c(=O)c3c2)OC1(C)C.
What is the InChIKey of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is MJLCAZGZPVPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BNO3/c1-20(2)21(3,4)26-22(25-20)16-11-10-15-12-13-23(19(24)18(15)14-16)17-8-6-5-7-9-17/h5-14H,1-4H3.
What are the key properties of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 347.22 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 178177098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).