7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline

C20H15Cl3N2O3 — CID 162066700

IUPAC7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline
SMILESCOc1c[nH]c(=O)c2cc(Cl)ccc12.COc1cnc(Cl)c2cc(Cl)ccc12
InChIInChI=1S/C10H7Cl2NO.C10H8ClNO2/c1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3;2-5H,1H3,(H,12,13)
InChIKeyZANYXSKXYCXYTF-UHFFFAOYSA-N
MW437.71 g/mol
LogP5.74
Rot. Bonds2

About 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline

7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline (PubChem CID 162066700) has the molecular formula C20H15Cl3N2O3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline.

Molecular Properties

Compound Name7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline
PubChem CID162066700
Molecular FormulaC20H15Cl3N2O3
Molecular Weight437.71 g/mol
Exact Mass436.01
IUPAC Name7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline
SMILESCOc1c[nH]c(=O)c2cc(Cl)ccc12.COc1cnc(Cl)c2cc(Cl)ccc12
InChIInChI=1S/C10H7Cl2NO.C10H8ClNO2/c1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3;2-5H,1H3,(H,12,13)
InChIKeyZANYXSKXYCXYTF-UHFFFAOYSA-N
XLogP5.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline with MolForge

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Related Compounds

7-chloro-4-methoxy-2H-isoquinolin-1-one
CID 22250200
7-bromo-4-methoxy-2H-isoquinolin-1-one
CID 178177569
ethane;4-methoxy-2H-isoquinolin-1-one
CID 90873525
6-fluoro-4-methoxy-2H-isoquinolin-1-one
CID 86683190
1,7-dichloro-4-ethylisoquinoline
CID 115063307
4-tert-butyl-6-chloro-2H-isoquinolin-1-one
CID 115063242
8-chloro-7-methoxy-3H-quinazolin-4-one;hydrochloride
CID 174823492
6-chloro-4-methoxy-1H-quinolin-2-one
CID 67443391
6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline
CID 161054637
4-chloro-7-methoxy-1H-pyrazolo[4,5-c]pyridine
CID 86717818
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
CID 176669343
6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212842

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline?
The IUPAC name of 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline (CID 162066700) is 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline.
What is the SMILES notation for 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline?
The canonical SMILES for 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline is COc1c[nH]c(=O)c2cc(Cl)ccc12.COc1cnc(Cl)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline?
The InChIKey is ZANYXSKXYCXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO.C10H8ClNO2/c1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3;2-5H,1H3,(H,12,13).
What are the key properties of 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline?
7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline has a molecular weight of 437.71 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline is sourced from PubChem (CID 162066700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).