3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

C17H20ClFN2O2S — CID 156538828

IUPAC3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1cc(F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C17H20ClFN2O2S/c1-10(2)12-4-15(19)17(14-6-20-16(18)5-13(12)14)21-7-11(8-21)9-24(3,22)23/h4-6,10-11H,7-9H2,1-3H3
InChIKeyAZXYOKAWNYEUST-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.63
Rot. Bonds4

About 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 156538828) has the molecular formula C17H20ClFN2O2S and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID156538828
Molecular FormulaC17H20ClFN2O2S
Molecular Weight370.88 g/mol
Exact Mass370.09
IUPAC Name3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1cc(F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C17H20ClFN2O2S/c1-10(2)12-4-15(19)17(14-6-20-16(18)5-13(12)14)21-7-11(8-21)9-24(3,22)23/h4-6,10-11H,7-9H2,1-3H3
InChIKeyAZXYOKAWNYEUST-UHFFFAOYSA-N
XLogP3.63
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 156538828) is 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1cc(F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is AZXYOKAWNYEUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2S/c1-10(2)12-4-15(19)17(14-6-20-16(18)5-13(12)14)21-7-11(8-21)9-24(3,22)23/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 370.88 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 156538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).