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

C18H15ClN2O2 — CID 86717710

IUPACN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide
SMILESCOc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16/h3-11H,1-2H3
InChIKeyBQXSGVROVMYDIN-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.17
Rot. Bonds3

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

N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide (PubChem CID 86717710) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide
PubChem CID86717710
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide
SMILESCOc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16/h3-11H,1-2H3
InChIKeyBQXSGVROVMYDIN-UHFFFAOYSA-N
XLogP4.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide?
The IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide (CID 86717710) is N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide.
What is the SMILES notation for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide?
The canonical SMILES for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide is COc1ccc2c(Cl)ncc(N(C)C(=O)c3ccccc3)c2c1.
What is the InChIKey of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide?
The InChIKey is BQXSGVROVMYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-21(18(22)12-6-4-3-5-7-12)16-11-20-17(19)14-9-8-13(23-2)10-15(14)16/h3-11H,1-2H3.
What are the key properties of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide?
N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide has a molecular weight of 326.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-methylbenzamide is sourced from PubChem (CID 86717710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).