tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate

C20H24Br2N4O2 — CID 59531439

IUPACtert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C20H24Br2N4O2/c1-20(2,3)28-19(27)26-13-11-24(18-9-6-16(22)14-23-18)10-12-25(26)17-7-4-15(21)5-8-17/h4-9,14H,10-13H2,1-3H3
InChIKeyORFLWCUBZFWXPD-UHFFFAOYSA-N
MW512.25 g/mol
LogP5.09
Rot. Bonds2

About tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate

tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate (PubChem CID 59531439) has the molecular formula C20H24Br2N4O2 and a molecular weight of 512.25 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
PubChem CID59531439
Molecular FormulaC20H24Br2N4O2
Molecular Weight512.25 g/mol
Exact Mass510.03
IUPAC Nametert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C20H24Br2N4O2/c1-20(2,3)28-19(27)26-13-11-24(18-9-6-16(22)14-23-18)10-12-25(26)17-7-4-15(21)5-8-17/h4-9,14H,10-13H2,1-3H3
InChIKeyORFLWCUBZFWXPD-UHFFFAOYSA-N
XLogP5.09
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate (CID 59531439) is tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CCN1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate?
The InChIKey is ORFLWCUBZFWXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N4O2/c1-20(2,3)28-19(27)26-13-11-24(18-9-6-16(22)14-23-18)10-12-25(26)17-7-4-15(21)5-8-17/h4-9,14H,10-13H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate?
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate has a molecular weight of 512.25 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate is sourced from PubChem (CID 59531439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).