6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one

C23H29BN2O3 — CID 59216425

IUPAC6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O
InChIInChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3
InChIKeyKPGBQHZXFFBOTO-UHFFFAOYSA-N
MW392.31 g/mol
LogP3.25
Rot. Bonds3

About 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59216425) has the molecular formula C23H29BN2O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59216425
Molecular FormulaC23H29BN2O3
Molecular Weight392.31 g/mol
Exact Mass392.23
IUPAC Name6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O
InChIInChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3
InChIKeyKPGBQHZXFFBOTO-UHFFFAOYSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.25
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-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde
CID 170985774
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
CID 170516875
7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole
CID 162343125
4-fluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-one
CID 172592703
2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 172768132
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
CID 127263407
N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 57416160
2-(1-oxo-2,3-dihydroinden-5-yl)-3,4-dihydroisoquinolin-1-one
CID 126575246

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 59216425) is 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O.
What is the InChIKey of 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is KPGBQHZXFFBOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3.
What are the key properties of 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 392.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59216425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).