7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C17H16INO2 — CID 79781443

IUPAC7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1CN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C17H16INO2/c1-21-16-5-3-2-4-13(16)11-19-9-8-12-6-7-14(18)10-15(12)17(19)20/h2-7,10H,8-9,11H2,1H3
InChIKeyZICQBMOGCKEHCJ-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.50
Rot. Bonds3

About 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one

7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 79781443) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID79781443
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1CN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C17H16INO2/c1-21-16-5-3-2-4-13(16)11-19-9-8-12-6-7-14(18)10-15(12)17(19)20/h2-7,10H,8-9,11H2,1H3
InChIKeyZICQBMOGCKEHCJ-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 79781443) is 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is COc1ccccc1CN1CCc2ccc(I)cc2C1=O.
What is the InChIKey of 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZICQBMOGCKEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-21-16-5-3-2-4-13(16)11-19-9-8-12-6-7-14(18)10-15(12)17(19)20/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 79781443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).