isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate

C13H9F2NO2 — CID 169027488

IUPACisoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate
SMILESO=C(Oc1cc2ccccc2cn1)[C@@H]1CC1(F)F
InChIInChI=1S/C13H9F2NO2/c14-13(15)6-10(13)12(17)18-11-5-8-3-1-2-4-9(8)7-16-11/h1-5,7,10H,6H2/t10-/m0/s1
InChIKeyCOCLXUICGCEDAF-JTQLQIEISA-N
MW249.22 g/mol
LogP2.80
Rot. Bonds2

About isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate

isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 169027488) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameisoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate
PubChem CID169027488
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameisoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate
SMILESO=C(Oc1cc2ccccc2cn1)[C@@H]1CC1(F)F
InChIInChI=1S/C13H9F2NO2/c14-13(15)6-10(13)12(17)18-11-5-8-3-1-2-4-9(8)7-16-11/h1-5,7,10H,6H2/t10-/m0/s1
InChIKeyCOCLXUICGCEDAF-JTQLQIEISA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate 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

3-(2-chloropropan-2-yloxy)isoquinoline
CID 174769213
isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
CID 59825511
isoquinolin-3-yl formate
CID 142159837
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
6-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
CID 171477772
N-isoquinolin-3-ylhydroxylamine
CID 119089500
1,2,2-trifluoroethyl isoquinoline-3-carboxylate
CID 68871944
naphthalen-1-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 2827256
tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
CID 126638828
N-cyclohexylisoquinoline-3-carbohydrazide;hydrochloride
CID 160997611
pyridin-2-yl cyclopropanecarboxylate
CID 135376948

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate (CID 169027488) is isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate is O=C(Oc1cc2ccccc2cn1)[C@@H]1CC1(F)F.
What is the InChIKey of isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is COCLXUICGCEDAF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-13(15)6-10(13)12(17)18-11-5-8-3-1-2-4-9(8)7-16-11/h1-5,7,10H,6H2/t10-/m0/s1.
What are the key properties of isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate?
isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl (1S)-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 169027488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).