tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

C21H25BrFN5O2S — CID 166466073

IUPACtert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H25BrFN5O2S/c1-11-10-13-16(15(23)14(11)22)24-19(31-5)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)30-21(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeySTGZEHTXXJLNPU-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 166466073) has the molecular formula C21H25BrFN5O2S and a molecular weight of 510.43 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID166466073
Molecular FormulaC21H25BrFN5O2S
Molecular Weight510.43 g/mol
Exact Mass509.09
IUPAC Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H25BrFN5O2S/c1-11-10-13-16(15(23)14(11)22)24-19(31-5)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)30-21(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeySTGZEHTXXJLNPU-UHFFFAOYSA-N
XLogP5.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 166466073) is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(C)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is STGZEHTXXJLNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN5O2S/c1-11-10-13-16(15(23)14(11)22)24-19(31-5)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)30-21(2,3)4/h10,12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166466073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).