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

C17H20ClFN2S — CID 156802213

IUPAC3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCSCC1CN(c2c(F)cc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C17H20ClFN2S/c1-10(2)12-4-15(19)17(21-7-11(8-21)9-22-3)14-6-20-16(18)5-13(12)14/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUKMYKKUFEBFALC-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.95
Rot. Bonds4

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

3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 156802213) has the molecular formula C17H20ClFN2S and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID156802213
Molecular FormulaC17H20ClFN2S
Molecular Weight338.88 g/mol
Exact Mass338.10
IUPAC Name3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCSCC1CN(c2c(F)cc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C17H20ClFN2S/c1-10(2)12-4-15(19)17(21-7-11(8-21)9-22-3)14-6-20-16(18)5-13(12)14/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUKMYKKUFEBFALC-UHFFFAOYSA-N
XLogP4.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)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

Related Compounds

6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006
6-chloro-1-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-propan-2-yl-2,7-naphthyridine
CID 166546989
3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
6-chloro-4-propan-2-yl-1-pyrrolidin-1-yl-2,7-naphthyridine
CID 166546752
5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
CID 167269235
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
6-chloro-1-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-4-propan-2-yl-2,7-naphthyridine
CID 166547154
1-(azetidin-1-yl)-6-chloro-4-propan-2-yl-2,7-naphthyridine;N,N-dimethylmethanamine
CID 166547202
6-chloro-N-(2-methylsulfanylethyl)-4-propan-2-yl-2,7-naphthyridin-1-amine
CID 167270360
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
CID 170049773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 156802213) is 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CSCC1CN(c2c(F)cc(C(C)C)c3cc(Cl)ncc23)C1.
What is the InChIKey of 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is UKMYKKUFEBFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2S/c1-10(2)12-4-15(19)17(21-7-11(8-21)9-22-3)14-6-20-16(18)5-13(12)14/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 338.88 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 156802213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).