6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one

C17H15BrN2O2 — CID 68695767

IUPAC6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one
SMILESCOc1ccc(NC=C2C(=O)NCc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H15BrN2O2/c1-22-14-6-4-13(5-7-14)19-10-16-15-8-12(18)3-2-11(15)9-20-17(16)21/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyKFIOHMXWYMKLFW-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.54
Rot. Bonds3

About 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one

6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one (PubChem CID 68695767) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one
PubChem CID68695767
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one
SMILESCOc1ccc(NC=C2C(=O)NCc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H15BrN2O2/c1-22-14-6-4-13(5-7-14)19-10-16-15-8-12(18)3-2-11(15)9-20-17(16)21/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyKFIOHMXWYMKLFW-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one (CID 68695767) is 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one is COc1ccc(NC=C2C(=O)NCc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one?
The InChIKey is KFIOHMXWYMKLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-22-14-6-4-13(5-7-14)19-10-16-15-8-12(18)3-2-11(15)9-20-17(16)21/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one?
6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one has a molecular weight of 359.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(4-methoxyanilino)methylidene]-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 68695767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).