tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H23BrClFN4O2S — CID 166929214

IUPACtert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H23BrClFN4O2S/c1-20(2,3)29-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)30-4/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyRMJMZOGZOLHZOO-UHFFFAOYSA-N
MW517.85 g/mol
LogP5.49
Rot. Bonds2

About tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166929214) has the molecular formula C20H23BrClFN4O2S and a molecular weight of 517.85 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166929214
Molecular FormulaC20H23BrClFN4O2S
Molecular Weight517.85 g/mol
Exact Mass516.04
IUPAC Nametert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C20H23BrClFN4O2S/c1-20(2,3)29-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)30-4/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyRMJMZOGZOLHZOO-UHFFFAOYSA-N
XLogP5.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166929214) is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RMJMZOGZOLHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClFN4O2S/c1-20(2,3)29-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)30-4/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 517.85 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166929214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).