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

C22H23BN2O4 — CID 155490659

IUPAC3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2cccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C22H23BN2O4/c1-21(2)22(3,4)29-23(28-21)14-8-7-9-15(12-14)24-13-18-16-10-5-6-11-17(16)19(26)25-20(18)27/h5-13H,1-4H3,(H2,25,26,27)/b24-13+
InChIKeyNIZITWAKDDSZNM-ZMOGYAJESA-N
MW390.25 g/mol
LogP3.28
Rot. Bonds3

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

3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 155490659) has the molecular formula C22H23BN2O4 and a molecular weight of 390.25 g/mol. Its IUPAC name is 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID155490659
Molecular FormulaC22H23BN2O4
Molecular Weight390.25 g/mol
Exact Mass390.18
IUPAC Name3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2cccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C22H23BN2O4/c1-21(2)22(3,4)29-23(28-21)14-8-7-9-15(12-14)24-13-18-16-10-5-6-11-17(16)19(26)25-20(18)27/h5-13H,1-4H3,(H2,25,26,27)/b24-13+
InChIKeyNIZITWAKDDSZNM-ZMOGYAJESA-N
XLogP3.28
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.28
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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Related Compounds

(4Z)-6-Iodo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939776
(E)-4-((isopentylamino)methylene)-2-phenylisoquinoline-1,3(2H,4H)-dione
CID 4892263
(4Z)-4-({[4-(Piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939805
4-(Anilinomethylidene)isoquinoline-1,3(2H,4H)-dione
CID 136271603
(z)-4-(((4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)amino)methylene)isoquinoline-1,3(2h,4h)-dione
CID 155490683
(z)-4-(((3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)amino)methylene)isoquinoline-1,3(2h,4h)-dione
CID 155490685
3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one
CID 135858302
4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135911048
(4Z)-4-({[4-(2-Pyrrolidin-1-ylethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135863018
4-[(4-Pyrrolidin-1-ylmethyl-phenylamino)-methylene]-4H-isoquinoline-1,3-dione
CID 136029404
3-hydroxy-4-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]iminomethyl]-2H-isoquinolin-1-one
CID 136029405
tert-butyl 2-[4-[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]phenyl]pyrrolidine-1-carboxylate
CID 136029459

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 155490659) is 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CC1(C)OB(c2cccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)c2)OC1(C)C.
What is the InChIKey of 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is NIZITWAKDDSZNM-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23BN2O4/c1-21(2)22(3,4)29-23(28-21)14-8-7-9-15(12-14)24-13-18-16-10-5-6-11-17(16)19(26)25-20(18)27/h5-13H,1-4H3,(H2,25,26,27)/b24-13+.
What are the key properties of 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 390.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 155490659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).