tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate

C17H21BrClN3O4 — CID 118604629

IUPACtert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C17H21BrClN3O4/c1-16(2,3)26-15(25)21-7-5-4-6-17(9-21)20-13(23)12-11(19)8-10(18)14(24)22(12)17/h8H,4-7,9H2,1-3H3,(H,20,23)
InChIKeyDWOFLIZGBUKEMC-UHFFFAOYSA-N
MW446.73 g/mol
LogP3.08
Rot. Bonds

About tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate

tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate (PubChem CID 118604629) has the molecular formula C17H21BrClN3O4 and a molecular weight of 446.73 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate
PubChem CID118604629
Molecular FormulaC17H21BrClN3O4
Molecular Weight446.73 g/mol
Exact Mass445.04
IUPAC Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C17H21BrClN3O4/c1-16(2,3)26-15(25)21-7-5-4-6-17(9-21)20-13(23)12-11(19)8-10(18)14(24)22(12)17/h8H,4-7,9H2,1-3H3,(H,20,23)
InChIKeyDWOFLIZGBUKEMC-UHFFFAOYSA-N
XLogP3.08
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 118604451
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-carboxylate
CID 118598783
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
CID 118598794
ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate
CID 118598831
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1'-yl)-N-methylcarbamate
CID 118598930
tert-butyl 6-bromo-8-chloro-1,5-dioxo-spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 118598947
tert-butyl 6-bromo-8-chloro-1,5-dioxo-spiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate
CID 118599048
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate
CID 118609512
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate
CID 122659721
6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate
CID 144985930
6-bromo-8-chloro-1',2-dimethylspiro[imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
CID 144985961
Tert-butyl 6-bromo-8-chloro-5-oxospiro[1,2-dihydroimidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 162475154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate (CID 118604629) is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate?
The InChIKey is DWOFLIZGBUKEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN3O4/c1-16(2,3)26-15(25)21-7-5-4-6-17(9-21)20-13(23)12-11(19)8-10(18)14(24)22(12)17/h8H,4-7,9H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate?
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate has a molecular weight of 446.73 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate is sourced from PubChem (CID 118604629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).