3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one

C23H25BN2O4 — CID 155490683

IUPAC3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2ccc(C/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C23H25BN2O4/c1-22(2)23(3,4)30-24(29-22)16-11-9-15(10-12-16)13-25-14-19-17-7-5-6-8-18(17)20(27)26-21(19)28/h5-12,14H,13H2,1-4H3,(H2,26,27,28)/b25-14+
InChIKeyRJHXGHSIZDBXLN-AFUMVMLFSA-N
MW404.28 g/mol
LogP3.15
Rot. Bonds4

About 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 155490683) has the molecular formula C23H25BN2O4 and a molecular weight of 404.28 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID155490683
Molecular FormulaC23H25BN2O4
Molecular Weight404.28 g/mol
Exact Mass404.19
IUPAC Name3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2ccc(C/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C23H25BN2O4/c1-22(2)23(3,4)30-24(29-22)16-11-9-15(10-12-16)13-25-14-19-17-7-5-6-8-18(17)20(27)26-21(19)28/h5-12,14H,13H2,1-4H3,(H2,26,27,28)/b25-14+
InChIKeyRJHXGHSIZDBXLN-AFUMVMLFSA-N
XLogP3.15
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one (CID 155490683) is 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one is CC1(C)OB(c2ccc(C/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is RJHXGHSIZDBXLN-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25BN2O4/c1-22(2)23(3,4)30-24(29-22)16-11-9-15(10-12-16)13-25-14-19-17-7-5-6-8-18(17)20(27)26-21(19)28/h5-12,14H,13H2,1-4H3,(H2,26,27,28)/b25-14+.
What are the key properties of 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 404.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 155490683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).