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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Related Compounds

ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863540
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193

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).