1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one

C20H17ClN2O3 — CID 158844615

IUPAC1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C10H8ClNO.C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3;2-6H,1H3,(H,11,12)
InChIKeyIYQYFXWKQCWMLF-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.43
Rot. Bonds2

About 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one

1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one (PubChem CID 158844615) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one
PubChem CID158844615
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C10H8ClNO.C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3;2-6H,1H3,(H,11,12)
InChIKeyIYQYFXWKQCWMLF-UHFFFAOYSA-N
XLogP4.43
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ave-0118
CID 9811357
2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
CID 3239765
[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone
CID 18381613
n-(4-Chlorophenyl)-6-(4-pyridinyloxy)-1-naphthalenecarboxamide
CID 24824043
5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060902
4-(2-chloro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 87481281
3-amino-N-isoquinolin-6-yl-2-(3-methoxyphenyl)propanamide
CID 123155509
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 773692
6-Methoxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072947
2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
CID 169408327
2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide
CID 154872713
2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
CID 169408350

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one (CID 158844615) is 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)nccc2c1.
What is the InChIKey of 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one?
The InChIKey is IYQYFXWKQCWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO.C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3;2-6H,1H3,(H,11,12).
What are the key properties of 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one?
1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one has a molecular weight of 368.82 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxyisoquinoline;6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158844615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).