tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C19H21BrFN3O4 — CID 134262200

IUPACtert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCOc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H21BrFN3O4/c1-19(2,3)28-18(26)23-8-7-13-11(10-23)5-6-15(25)24(13)14-9-12(21)16(20)22-17(14)27-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyYTFZWSYLZHDXSJ-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 134262200) has the molecular formula C19H21BrFN3O4 and a molecular weight of 454.30 g/mol. Its IUPAC name is tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID134262200
Molecular FormulaC19H21BrFN3O4
Molecular Weight454.30 g/mol
Exact Mass453.07
IUPAC Nametert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCOc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H21BrFN3O4/c1-19(2,3)28-18(26)23-8-7-13-11(10-23)5-6-15(25)24(13)14-9-12(21)16(20)22-17(14)27-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyYTFZWSYLZHDXSJ-UHFFFAOYSA-N
XLogP3.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US11440899, Example 14
CID 138562174
1-(6-Bromo-5-fluoro-2-methoxypyridin-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
CID 134262061
1-(6-Bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 134262062
1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 134262198
tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170733430
1-(6-Bromo-5-fluoro-2-methoxy-3-pyridinyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 157696182
N-(6-bromo-2-methoxypyridin-3-yl)-N-(2-oxopropyl)formamide
CID 58351061
(6-Bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid
CID 90022688
Tert-butyl(6-bromo-2-methoxypyridin-3-yl)(methyl)carbamate
CID 118685238
(6-Bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid
CID 118685240
1-Boc-6-bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 130366967
tert-butyl (2R)-2-[(6-bromo-2-methoxy-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 139347935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 134262200) is tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is COc1nc(Br)c(F)cc1-n1c2c(ccc1=O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is YTFZWSYLZHDXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O4/c1-19(2,3)28-18(26)23-8-7-13-11(10-23)5-6-15(25)24(13)14-9-12(21)16(20)22-17(14)27-4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 454.30 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 134262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).