2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate

C16H24BrN3O2 — CID 133447740

IUPAC2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OCC(C)C)CC2)ncc1Br
InChIInChI=1S/C16H24BrN3O2/c1-12(2)11-22-16(21)20-6-4-5-19(7-8-20)15-9-13(3)14(17)10-18-15/h9-10,12H,4-8,11H2,1-3H3
InChIKeyUNJLUJMVDLPSAI-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.46
Rot. Bonds3

About 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate

2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 133447740) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID133447740
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OCC(C)C)CC2)ncc1Br
InChIInChI=1S/C16H24BrN3O2/c1-12(2)11-22-16(21)20-6-4-5-19(7-8-20)15-9-13(3)14(17)10-18-15/h9-10,12H,4-8,11H2,1-3H3
InChIKeyUNJLUJMVDLPSAI-UHFFFAOYSA-N
XLogP3.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate (CID 133447740) is 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate is Cc1cc(N2CCCN(C(=O)OCC(C)C)CC2)ncc1Br.
What is the InChIKey of 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is UNJLUJMVDLPSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-12(2)11-22-16(21)20-6-4-5-19(7-8-20)15-9-13(3)14(17)10-18-15/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 133447740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).