9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione

C16H12BrFN2O3 — CID 10293073

IUPAC9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C16H12BrFN2O3/c17-8-3-7(1-2-9(8)18)13-14-10(4-19-5-12(14)21)20-11-6-23-16(22)15(11)13/h1-3,13,19-20H,4-6H2
InChIKeySSPWAVCEXCHHOU-UHFFFAOYSA-N
MW379.19 g/mol
LogP1.51
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione

9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione (PubChem CID 10293073) has the molecular formula C16H12BrFN2O3 and a molecular weight of 379.19 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione
PubChem CID10293073
Molecular FormulaC16H12BrFN2O3
Molecular Weight379.19 g/mol
Exact Mass378.00
IUPAC Name9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione
SMILESO=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C16H12BrFN2O3/c17-8-3-7(1-2-9(8)18)13-14-10(4-19-5-12(14)21)20-11-6-23-16(22)15(11)13/h1-3,13,19-20H,4-6H2
InChIKeySSPWAVCEXCHHOU-UHFFFAOYSA-N
XLogP1.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione (CID 10293073) is 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione is O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione?
The InChIKey is SSPWAVCEXCHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O3/c17-8-3-7(1-2-9(8)18)13-14-10(4-19-5-12(14)21)20-11-6-23-16(22)15(11)13/h1-3,13,19-20H,4-6H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione?
9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione has a molecular weight of 379.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b][1,7]naphthyridine-1,8-dione is sourced from PubChem (CID 10293073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).