2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one

C16H12F2INO — CID 79781440

IUPAC2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1Cc1cc(F)ccc1F
InChIInChI=1S/C16H12F2INO/c17-12-2-4-15(18)11(7-12)9-20-6-5-10-1-3-13(19)8-14(10)16(20)21/h1-4,7-8H,5-6,9H2
InChIKeyWODSQOVXJQHIRE-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.77
Rot. Bonds2

About 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one

2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (PubChem CID 79781440) has the molecular formula C16H12F2INO and a molecular weight of 399.18 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
PubChem CID79781440
Molecular FormulaC16H12F2INO
Molecular Weight399.18 g/mol
Exact Mass398.99
IUPAC Name2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1Cc1cc(F)ccc1F
InChIInChI=1S/C16H12F2INO/c17-12-2-4-15(18)11(7-12)9-20-6-5-10-1-3-13(19)8-14(10)16(20)21/h1-4,7-8H,5-6,9H2
InChIKeyWODSQOVXJQHIRE-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787950
7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 79781443
2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
CID 81110530
7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
CID 115519748
3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 79788391
4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
CID 107903076
1-[(2,5-difluorophenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787371
5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
CID 79787270
2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787613
3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
CID 82055361
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
1-[(2,5-difluorophenyl)methyl]-5-iodopyridin-2-one
CID 79785122

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (CID 79781440) is 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is O=C1c2cc(I)ccc2CCN1Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The InChIKey is WODSQOVXJQHIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2INO/c17-12-2-4-15(18)11(7-12)9-20-6-5-10-1-3-13(19)8-14(10)16(20)21/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one has a molecular weight of 399.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 79781440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).