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

C16H13FINO — CID 79787950

IUPAC2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FINO/c17-13-4-1-11(2-5-13)10-19-8-7-12-3-6-14(18)9-15(12)16(19)20/h1-6,9H,7-8,10H2
InChIKeyLUFNGECKRYRNOD-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.63
Rot. Bonds2

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

2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (PubChem CID 79787950) has the molecular formula C16H13FINO and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
PubChem CID79787950
Molecular FormulaC16H13FINO
Molecular Weight381.19 g/mol
Exact Mass381.00
IUPAC Name2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FINO/c17-13-4-1-11(2-5-13)10-19-8-7-12-3-6-14(18)9-15(12)16(19)20/h1-6,9H,7-8,10H2
InChIKeyLUFNGECKRYRNOD-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (CID 79787950) is 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is O=C1c2cc(I)ccc2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The InChIKey is LUFNGECKRYRNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FINO/c17-13-4-1-11(2-5-13)10-19-8-7-12-3-6-14(18)9-15(12)16(19)20/h1-6,9H,7-8,10H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one has a molecular weight of 381.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 79787950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).