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

C20H22BrFIN5O2S — CID 166466062

IUPACtert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H22BrFIN5O2S/c1-20(2,3)30-19(29)27-7-5-10(6-8-27)28-17-11-9-12(23)13(21)14(22)15(11)24-18(31-4)16(17)25-26-28/h9-10H,5-8H2,1-4H3
InChIKeyVYGVDFMWTOAEBK-UHFFFAOYSA-N
MW622.30 g/mol
LogP5.78
Rot. Bonds2

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

tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 166466062) has the molecular formula C20H22BrFIN5O2S and a molecular weight of 622.30 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID166466062
Molecular FormulaC20H22BrFIN5O2S
Molecular Weight622.30 g/mol
Exact Mass620.97
IUPAC Nametert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H22BrFIN5O2S/c1-20(2,3)30-19(29)27-7-5-10(6-8-27)28-17-11-9-12(23)13(21)14(22)15(11)24-18(31-4)16(17)25-26-28/h9-10H,5-8H2,1-4H3
InChIKeyVYGVDFMWTOAEBK-UHFFFAOYSA-N
XLogP5.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.30
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 166466062) is tert-butyl 4-(7-bromo-6-fluoro-8-iodo-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-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is VYGVDFMWTOAEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFIN5O2S/c1-20(2,3)30-19(29)27-7-5-10(6-8-27)28-17-11-9-12(23)13(21)14(22)15(11)24-18(31-4)16(17)25-26-28/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 622.30 g/mol, XLogP of 5.78, 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-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166466062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).