7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one

C13H13F3INO — CID 115519748

IUPAC7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1CCCC(F)(F)F
InChIInChI=1S/C13H13F3INO/c14-13(15,16)5-1-6-18-7-4-9-2-3-10(17)8-11(9)12(18)19/h2-3,8H,1,4-7H2
InChIKeyUWZWYGKPRSTOST-UHFFFAOYSA-N
MW383.15 g/mol
LogP3.63
Rot. Bonds3

About 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one

7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 115519748) has the molecular formula C13H13F3INO and a molecular weight of 383.15 g/mol. Its IUPAC name is 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
PubChem CID115519748
Molecular FormulaC13H13F3INO
Molecular Weight383.15 g/mol
Exact Mass383.00
IUPAC Name7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1CCCC(F)(F)F
InChIInChI=1S/C13H13F3INO/c14-13(15,16)5-1-6-18-7-4-9-2-3-10(17)8-11(9)12(18)19/h2-3,8H,1,4-7H2
InChIKeyUWZWYGKPRSTOST-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
CID 81110530
7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
CID 79787698
5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
CID 79787270
3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 79788391
2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787950
2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79781440
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
7-iodo-2-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 79781443
2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787613
2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 82130739
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115773466
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
CID 65253226

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one (CID 115519748) is 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one is O=C1c2cc(I)ccc2CCN1CCCC(F)(F)F.
What is the InChIKey of 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is UWZWYGKPRSTOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3INO/c14-13(15,16)5-1-6-18-7-4-9-2-3-10(17)8-11(9)12(18)19/h2-3,8H,1,4-7H2.
What are the key properties of 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one?
7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 383.15 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 115519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).