3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline

C17H20ClFN2S — CID 156802171

IUPAC3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline
SMILESCSCC1CN(c2ccc(C(C)CF)c3cc(Cl)ncc23)C1
InChIInChI=1S/C17H20ClFN2S/c1-11(6-19)13-3-4-16(21-8-12(9-21)10-22-2)15-7-20-17(18)5-14(13)15/h3-5,7,11-12H,6,8-10H2,1-2H3
InChIKeyHEHXWIZOFLBIHS-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.76
Rot. Bonds5

About 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline

3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline (PubChem CID 156802171) has the molecular formula C17H20ClFN2S and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline
PubChem CID156802171
Molecular FormulaC17H20ClFN2S
Molecular Weight338.88 g/mol
Exact Mass338.10
IUPAC Name3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline
SMILESCSCC1CN(c2ccc(C(C)CF)c3cc(Cl)ncc23)C1
InChIInChI=1S/C17H20ClFN2S/c1-11(6-19)13-3-4-16(21-8-12(9-21)10-22-2)15-7-20-17(18)5-14(13)15/h3-5,7,11-12H,6,8-10H2,1-2H3
InChIKeyHEHXWIZOFLBIHS-UHFFFAOYSA-N
XLogP4.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline?
The IUPAC name of 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline (CID 156802171) is 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline.
What is the SMILES notation for 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline?
The canonical SMILES for 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline is CSCC1CN(c2ccc(C(C)CF)c3cc(Cl)ncc23)C1.
What is the InChIKey of 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline?
The InChIKey is HEHXWIZOFLBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2S/c1-11(6-19)13-3-4-16(21-8-12(9-21)10-22-2)15-7-20-17(18)5-14(13)15/h3-5,7,11-12H,6,8-10H2,1-2H3.
What are the key properties of 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline?
3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline has a molecular weight of 338.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline is sourced from PubChem (CID 156802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).