6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one

C25H28BNO3 — CID 123808083

IUPAC6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ccc2cc(C3CC3)ccc2c1=O
InChIInChI=1S/C25H28BNO3/c1-16-21(26-29-24(2,3)25(4,5)30-26)7-6-8-22(16)27-14-13-19-15-18(17-9-10-17)11-12-20(19)23(27)28/h6-8,11-15,17H,9-10H2,1-5H3
InChIKeyIMVGQVFKPXWVKU-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.48
Rot. Bonds3

About 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one

6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one (PubChem CID 123808083) has the molecular formula C25H28BNO3 and a molecular weight of 401.32 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one
PubChem CID123808083
Molecular FormulaC25H28BNO3
Molecular Weight401.32 g/mol
Exact Mass401.22
IUPAC Name6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ccc2cc(C3CC3)ccc2c1=O
InChIInChI=1S/C25H28BNO3/c1-16-21(26-29-24(2,3)25(4,5)30-26)7-6-8-22(16)27-14-13-19-15-18(17-9-10-17)11-12-20(19)23(27)28/h6-8,11-15,17H,9-10H2,1-5H3
InChIKeyIMVGQVFKPXWVKU-UHFFFAOYSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.48
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 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one (CID 123808083) is 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ccc2cc(C3CC3)ccc2c1=O.
What is the InChIKey of 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one?
The InChIKey is IMVGQVFKPXWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BNO3/c1-16-21(26-29-24(2,3)25(4,5)30-26)7-6-8-22(16)27-14-13-19-15-18(17-9-10-17)11-12-20(19)23(27)28/h6-8,11-15,17H,9-10H2,1-5H3.
What are the key properties of 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one?
6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one has a molecular weight of 401.32 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 123808083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).