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

C21H25BrFN5O3S — CID 166466108

IUPACtert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCc1cc2c(nc(S(C)=O)c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c32)c(F)c1Br
InChIInChI=1S/C21H25BrFN5O3S/c1-11-10-13-16(15(23)14(11)22)24-19(32(5)30)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)31-21(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyFRLAISSURPNJFS-UHFFFAOYSA-N
MW526.43 g/mol
LogP4.50
Rot. Bonds2

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

tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 166466108) has the molecular formula C21H25BrFN5O3S and a molecular weight of 526.43 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID166466108
Molecular FormulaC21H25BrFN5O3S
Molecular Weight526.43 g/mol
Exact Mass525.08
IUPAC Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCc1cc2c(nc(S(C)=O)c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c32)c(F)c1Br
InChIInChI=1S/C21H25BrFN5O3S/c1-11-10-13-16(15(23)14(11)22)24-19(32(5)30)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)31-21(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyFRLAISSURPNJFS-UHFFFAOYSA-N
XLogP4.50
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.50
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-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 166466108) is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[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-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is Cc1cc2c(nc(S(C)=O)c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c32)c(F)c1Br.
What is the InChIKey of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is FRLAISSURPNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN5O3S/c1-11-10-13-16(15(23)14(11)22)24-19(32(5)30)17-18(13)28(26-25-17)12-6-8-27(9-7-12)20(29)31-21(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-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 526.43 g/mol, XLogP of 4.50, 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-methylsulfinyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166466108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).