ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate

C21H28BrClN4O6 — CID 118598831

IUPACditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C21H28BrClN4O6/c1-19(2,3)32-17(30)25-7-8-26(18(31)33-20(4,5)6)11-21(10-25)24-15(28)14-13(23)9-12(22)16(29)27(14)21/h9H,7-8,10-11H2,1-6H3,(H,24,28)
InChIKeyYPEOQFPPDHQBSD-UHFFFAOYSA-N
MW547.83 g/mol
LogP3.15
Rot. Bonds

About ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate

ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate (PubChem CID 118598831) has the molecular formula C21H28BrClN4O6 and a molecular weight of 547.83 g/mol. Its IUPAC name is ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate
PubChem CID118598831
Molecular FormulaC21H28BrClN4O6
Molecular Weight547.83 g/mol
Exact Mass546.09
IUPAC Nameditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C21H28BrClN4O6/c1-19(2,3)32-17(30)25-7-8-26(18(31)33-20(4,5)6)11-21(10-25)24-15(28)14-13(23)9-12(22)16(29)27(14)21/h9H,7-8,10-11H2,1-6H3,(H,24,28)
InChIKeyYPEOQFPPDHQBSD-UHFFFAOYSA-N
XLogP3.15
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-8-chloro-2H-spiro[imidazo[1,5-a]pyridine-3,6'-[1,4]diazepane]-1,5-dione
CID 118598739
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-carboxylate
CID 118598783
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 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate
CID 118604629
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-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
6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid
CID 151286081
tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate
CID 163746974

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate?
The IUPAC name of 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) is ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate?
The InChIKey is YPEOQFPPDHQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN4O6/c1-19(2,3)32-17(30)25-7-8-26(18(31)33-20(4,5)6)11-21(10-25)24-15(28)14-13(23)9-12(22)16(29)27(14)21/h9H,7-8,10-11H2,1-6H3,(H,24,28).
What are the key properties of ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate?
ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate has a molecular weight of 547.83 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate is sourced from PubChem (CID 118598831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).