3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C23H27BN2O3 — CID 123261572

IUPAC3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC(N)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H27BN2O3/c1-15(25)19-14-16-10-9-13-18(24-28-22(2,3)23(4,5)29-24)20(16)21(27)26(19)17-11-7-6-8-12-17/h6-15H,25H2,1-5H3
InChIKeySCCFCFNDHBYKAY-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.31
Rot. Bonds3

About 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 123261572) has the molecular formula C23H27BN2O3 and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID123261572
Molecular FormulaC23H27BN2O3
Molecular Weight390.29 g/mol
Exact Mass390.21
IUPAC Name3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC(N)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H27BN2O3/c1-15(25)19-14-16-10-9-13-18(24-28-22(2,3)23(4,5)29-24)20(16)21(27)26(19)17-11-7-6-8-12-17/h6-15H,25H2,1-5H3
InChIKeySCCFCFNDHBYKAY-UHFFFAOYSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-(1-aminoethyl)-2-(1-benzofuran-5-yl)-8-chloroisoquinolin-1-one
CID 78060225
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one
CID 118003973
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 78044037
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;bis(tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate)
CID 158848681

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 123261572) is 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CC(N)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is SCCFCFNDHBYKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN2O3/c1-15(25)19-14-16-10-9-13-18(24-28-22(2,3)23(4,5)29-24)20(16)21(27)26(19)17-11-7-6-8-12-17/h6-15H,25H2,1-5H3.
What are the key properties of 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 390.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 123261572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).