tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

C21H25BrN4O3 — CID 67738443

IUPACtert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1
InChIInChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)26-9-5-8-25(10-11-26)18-7-4-6-17(24-18)19(27)15-12-16(22)14-23-13-15/h4,6-7,12-14H,5,8-11H2,1-3H3
InChIKeySCYSQZODRGXRKY-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 67738443) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID67738443
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Nametert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1
InChIInChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)26-9-5-8-25(10-11-26)18-7-4-6-17(24-18)19(27)15-12-16(22)14-23-13-15/h4,6-7,12-14H,5,8-11H2,1-3H3
InChIKeySCYSQZODRGXRKY-UHFFFAOYSA-N
XLogP3.92
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

(5-bromo-3-pyridinyl)-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]methanone
CID 67738847
(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone
CID 67738912
1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 67738894
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738504
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
CID 160695960
tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933625
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 67738523
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 67738443) is tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SCYSQZODRGXRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)26-9-5-8-25(10-11-26)18-7-4-6-17(24-18)19(27)15-12-16(22)14-23-13-15/h4,6-7,12-14H,5,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67738443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).