N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide

C17H13ClN2O2 — CID 86717709

IUPACN-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
SMILESCOc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H13ClN2O2/c1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)
InChIKeyXSJJXKJLUNYYHH-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.15
Rot. Bonds3

About N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide

N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide (PubChem CID 86717709) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
PubChem CID86717709
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC NameN-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
SMILESCOc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H13ClN2O2/c1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)
InChIKeyXSJJXKJLUNYYHH-UHFFFAOYSA-N
XLogP4.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243
N-(2-bromo-5-methoxyphenyl)-5,6-dichloropyridine-3-carboxamide
CID 62416422
N-[2-(5-methoxy-1-methylindol-3-yl)phenyl]benzamide
CID 177253303
2-chloro-N-(4-chloro-6-methoxyquinolin-3-yl)acetamide
CID 89139592
N-(5-bromo-6-chloro-3-pyridinyl)-3-methoxybenzamide
CID 103816421
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]benzamide
CID 20896233
N-(2,5-dimethoxyphenyl)-2-(N-methylanilino)pyrimidine-5-carboxamide
CID 109266003
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(2,4-dimethoxyphenyl)-6-(N-methylanilino)pyridine-3-carboxamide
CID 109162325
N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656
N-(2,4-dimethoxyphenyl)-4-phenylbenzamide
CID 602380

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide?
The IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide (CID 86717709) is N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide.
What is the SMILES notation for N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide?
The canonical SMILES for N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide is COc1ccc2c(Cl)ncc(NC(=O)c3ccccc3)c2c1.
What is the InChIKey of N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide?
The InChIKey is XSJJXKJLUNYYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-12-7-8-13-14(9-12)15(10-19-16(13)18)20-17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21).
What are the key properties of N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide?
N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide has a molecular weight of 312.76 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide is sourced from PubChem (CID 86717709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).