tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate

C13H17BrN2O2 — CID 176584788

IUPACtert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
SMILES[2H]C1([2H])Cc2ncc(Br)cc2C([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3/i5D2,8D2
InChIKeyBWCWLVFPHPFTEW-CNVQUGECSA-N
MW317.22 g/mol
LogP3.14
Rot. Bonds

About tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate

tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate (PubChem CID 176584788) has the molecular formula C13H17BrN2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
PubChem CID176584788
Molecular FormulaC13H17BrN2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nametert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
SMILES[2H]C1([2H])Cc2ncc(Br)cc2C([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3/i5D2,8D2
InChIKeyBWCWLVFPHPFTEW-CNVQUGECSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate (CID 176584788) is tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate is [2H]C1([2H])Cc2ncc(Br)cc2C([2H])([2H])N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate?
The InChIKey is BWCWLVFPHPFTEW-CNVQUGECSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3/i5D2,8D2.
What are the key properties of tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate?
tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 176584788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).