2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol

C18H12ClF2N5O — CID 162732864

IUPAC2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(Cl)cc2c(ncc3nnn(C4CNC4)c32)c1F
InChIInChI=1S/C18H12ClF2N5O/c19-10-4-9-17(16(21)14(10)15-11(20)2-1-3-13(15)27)23-7-12-18(9)26(25-24-12)8-5-22-6-8/h1-4,7-8,22,27H,5-6H2
InChIKeyXUUOKVNGIFRFLQ-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.43
Rot. Bonds2

About 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol

2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol (PubChem CID 162732864) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol
PubChem CID162732864
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(Cl)cc2c(ncc3nnn(C4CNC4)c32)c1F
InChIInChI=1S/C18H12ClF2N5O/c19-10-4-9-17(16(21)14(10)15-11(20)2-1-3-13(15)27)23-7-12-18(9)26(25-24-12)8-5-22-6-8/h1-4,7-8,22,27H,5-6H2
InChIKeyXUUOKVNGIFRFLQ-UHFFFAOYSA-N
XLogP3.43
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol (CID 162732864) is 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol is Oc1cccc(F)c1-c1c(Cl)cc2c(ncc3nnn(C4CNC4)c32)c1F.
What is the InChIKey of 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol?
The InChIKey is XUUOKVNGIFRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c19-10-4-9-17(16(21)14(10)15-11(20)2-1-3-13(15)27)23-7-12-18(9)26(25-24-12)8-5-22-6-8/h1-4,7-8,22,27H,5-6H2.
What are the key properties of 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol?
2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol has a molecular weight of 387.78 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 162732864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).