(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid

C17H16BNO2 — CID 163897559

IUPAC(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(B(C)O)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C17H16BNO2/c1-18(20)15-5-6-17(21-2)16(10-15)13-4-3-12-7-8-19-11-14(12)9-13/h3-11,20H,1-2H3
InChIKeyITDWHOUNDRXJIJ-UHFFFAOYSA-N
MW277.13 g/mol
LogP2.73
Rot. Bonds3

About (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid

(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid (PubChem CID 163897559) has the molecular formula C17H16BNO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid.

Molecular Properties

Compound Name(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid
PubChem CID163897559
Molecular FormulaC17H16BNO2
Molecular Weight277.13 g/mol
Exact Mass277.13
IUPAC Name(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(B(C)O)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C17H16BNO2/c1-18(20)15-5-6-17(21-2)16(10-15)13-4-3-12-7-8-19-11-14(12)9-13/h3-11,20H,1-2H3
InChIKeyITDWHOUNDRXJIJ-UHFFFAOYSA-N
XLogP2.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
2-isoquinolin-7-ylphenol
CID 68897209
[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid
CID 162682467
7-methoxyisoquinolin-6-ol;hydrochloride
CID 135539724
7-(4-chloro-2-propan-2-ylphenyl)isoquinoline
CID 121262909
2-[7-(4-methoxy-3-pyridinyl)naphthalen-2-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 175644715
7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline
CID 59845260
5-isoquinolin-5-yl-2-methoxyaniline
CID 62812119
2-(5-isoquinolin-7-yl-4-methyl-2-pyridinyl)propan-2-ol
CID 141437267
3-(2,5-dimethoxy-4-pyridin-3-ylphenyl)pyridine
CID 156631933
1-(4-chloro-2-methoxyphenyl)pyrido[3,4-d]pyridazine
CID 175937702
6-naphthalen-2-ylisoquinoline
CID 59724414

Frequently Asked Questions

What is the IUPAC name of (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid?
The IUPAC name of (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid (CID 163897559) is (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid.
What is the SMILES notation for (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid?
The canonical SMILES for (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid is COc1ccc(B(C)O)cc1-c1ccc2ccncc2c1.
What is the InChIKey of (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid?
The InChIKey is ITDWHOUNDRXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BNO2/c1-18(20)15-5-6-17(21-2)16(10-15)13-4-3-12-7-8-19-11-14(12)9-13/h3-11,20H,1-2H3.
What are the key properties of (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid?
(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid has a molecular weight of 277.13 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid is sourced from PubChem (CID 163897559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).