tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C12H14BrIN2O3 — CID 177197850

IUPACtert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ncc(Br)c(I)c21
InChIInChI=1S/C12H14BrIN2O3/c1-12(2,3)19-11(17)16-4-5-18-10-9(16)8(14)7(13)6-15-10/h6H,4-5H2,1-3H3
InChIKeyWXMOKYKZQHFGER-UHFFFAOYSA-N
MW441.06 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177197850) has the molecular formula C12H14BrIN2O3 and a molecular weight of 441.06 g/mol. Its IUPAC name is tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID177197850
Molecular FormulaC12H14BrIN2O3
Molecular Weight441.06 g/mol
Exact Mass439.92
IUPAC Nametert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ncc(Br)c(I)c21
InChIInChI=1S/C12H14BrIN2O3/c1-12(2,3)19-11(17)16-4-5-18-10-9(16)8(14)7(13)6-15-10/h6H,4-5H2,1-3H3
InChIKeyWXMOKYKZQHFGER-UHFFFAOYSA-N
XLogP3.58
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.06
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463492
tert-butyl 7-[(4-methoxyphenyl)methylamino]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 171622166
tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
CID 178201145
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 7-bromo-8-methyl-4-methylidene-2,3-dihydro-1,5-naphthyridine-1-carboxylate
CID 146463990
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 164842732
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463274
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
tert-butyl 7-[7-fluoro-3-[(3-fluorocyclobutyl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177197850) is tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1CCOc2ncc(Br)c(I)c21.
What is the InChIKey of tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is WXMOKYKZQHFGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O3/c1-12(2,3)19-11(17)16-4-5-18-10-9(16)8(14)7(13)6-15-10/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 441.06 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177197850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).