tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate

C18H20BrN3O2 — CID 66863540

IUPACtert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C18H20BrN3O2/c1-18(2,3)24-17(23)22-11-10-21(14-6-4-5-7-15(14)22)16-9-8-13(19)12-20-16/h4-9,12H,10-11H2,1-3H3
InChIKeySWIFAOJGEICDJH-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 66863540) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID66863540
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Nametert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C18H20BrN3O2/c1-18(2,3)24-17(23)22-11-10-21(14-6-4-5-7-15(14)22)16-9-8-13(19)12-20-16/h4-9,12H,10-11H2,1-3H3
InChIKeySWIFAOJGEICDJH-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863847
tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863191
tert-butyl (3R)-3-[[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]amino]pyrrolidine-1-carboxylate
CID 170612363
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 170445975
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 2-[(4-pyrazin-2-yl-2,3-dihydroquinoxaline-1-carbonyl)amino]piperidine-1-carboxylate
CID 170612323
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 66863540) is tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)c2ccccc21.
What is the InChIKey of tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is SWIFAOJGEICDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-18(2,3)24-17(23)22-11-10-21(14-6-4-5-7-15(14)22)16-9-8-13(19)12-20-16/h4-9,12H,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 66863540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).