1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

C13H15BrF2N2O2 — CID 154769816

IUPAC1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCc2cc(Br)cnc21
InChIInChI=1S/C13H15BrF2N2O2/c14-10-6-9-2-1-4-18(13(9)17-7-10)12(19)3-5-20-8-11(15)16/h6-7,11H,1-5,8H2
InChIKeyFPRVQAFWHPQXAD-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.80
Rot. Bonds5

About 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 154769816) has the molecular formula C13H15BrF2N2O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID154769816
Molecular FormulaC13H15BrF2N2O2
Molecular Weight349.18 g/mol
Exact Mass348.03
IUPAC Name1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCc2cc(Br)cnc21
InChIInChI=1S/C13H15BrF2N2O2/c14-10-6-9-2-1-4-18(13(9)17-7-10)12(19)3-5-20-8-11(15)16/h6-7,11H,1-5,8H2
InChIKeyFPRVQAFWHPQXAD-UHFFFAOYSA-N
XLogP2.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 154769816) is 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)N1CCCc2cc(Br)cnc21.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is FPRVQAFWHPQXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O2/c14-10-6-9-2-1-4-18(13(9)17-7-10)12(19)3-5-20-8-11(15)16/h6-7,11H,1-5,8H2.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 349.18 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 154769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).