tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate

C20H24BrFN4O2 — CID 166515526

IUPACtert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
SMILESCN1CCC(N(Cc2cncc(F)c2)C(=O)OC(C)(C)C)c2ccc(Br)nc21
InChIInChI=1S/C20H24BrFN4O2/c1-20(2,3)28-19(27)26(12-13-9-14(22)11-23-10-13)16-7-8-25(4)18-15(16)5-6-17(21)24-18/h5-6,9-11,16H,7-8,12H2,1-4H3
InChIKeyVYNGLZPJWLIVGI-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate

tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate (PubChem CID 166515526) has the molecular formula C20H24BrFN4O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
PubChem CID166515526
Molecular FormulaC20H24BrFN4O2
Molecular Weight451.34 g/mol
Exact Mass450.11
IUPAC Nametert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
SMILESCN1CCC(N(Cc2cncc(F)c2)C(=O)OC(C)(C)C)c2ccc(Br)nc21
InChIInChI=1S/C20H24BrFN4O2/c1-20(2,3)28-19(27)26(12-13-9-14(22)11-23-10-13)16-7-8-25(4)18-15(16)5-6-17(21)24-18/h5-6,9-11,16H,7-8,12H2,1-4H3
InChIKeyVYNGLZPJWLIVGI-UHFFFAOYSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate (CID 166515526) is tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate is CN1CCC(N(Cc2cncc(F)c2)C(=O)OC(C)(C)C)c2ccc(Br)nc21.
What is the InChIKey of tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The InChIKey is VYNGLZPJWLIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O2/c1-20(2,3)28-19(27)26(12-13-9-14(22)11-23-10-13)16-7-8-25(4)18-15(16)5-6-17(21)24-18/h5-6,9-11,16H,7-8,12H2,1-4H3.
What are the key properties of tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate has a molecular weight of 451.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromo-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 166515526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).