2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C22H28BNO3 — CID 178177222

IUPAC2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3ccn(C4CC5CC(C5)C4)c(=O)c3c2)OC1(C)C
InChIInChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)17-6-5-16-7-8-24(20(25)19(16)13-17)18-11-14-9-15(10-14)12-18/h5-8,13-15,18H,9-12H2,1-4H3
InChIKeyNNRFOONRNSAPOK-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.66
Rot. Bonds2

About 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 178177222) has the molecular formula C22H28BNO3 and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID178177222
Molecular FormulaC22H28BNO3
Molecular Weight365.28 g/mol
Exact Mass365.22
IUPAC Name2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3ccn(C4CC5CC(C5)C4)c(=O)c3c2)OC1(C)C
InChIInChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)17-6-5-16-7-8-24(20(25)19(16)13-17)18-11-14-9-15(10-14)12-18/h5-8,13-15,18H,9-12H2,1-4H3
InChIKeyNNRFOONRNSAPOK-UHFFFAOYSA-N
XLogP3.66
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 178177222) is 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CC1(C)OB(c2ccc3ccn(C4CC5CC(C5)C4)c(=O)c3c2)OC1(C)C.
What is the InChIKey of 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is NNRFOONRNSAPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)17-6-5-16-7-8-24(20(25)19(16)13-17)18-11-14-9-15(10-14)12-18/h5-8,13-15,18H,9-12H2,1-4H3.
What are the key properties of 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 365.28 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[3.1.1]heptanyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 178177222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).